PubChemLite - 2-[[5-bromo-4-(8-methyltetralin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-n-(2-methyl-4-sulfamoyl-phenyl)acetamide (C22H24BrN5O3S2)

Structural Information

Molecular Formula

SMILES

CC1=C2CCCCC2=C(C=C1)N3C(=NN=C3Br)SCC(=O)NC4=C(C=C(C=C4)S(=O)(=O)N)C

InChI

InChI=1S/C22H24BrN5O3S2/c1-13-7-10-19(17-6-4-3-5-16(13)17)28-21(23)26-27-22(28)32-12-20(29)25-18-9-8-15(11-14(18)2)33(24,30)31/h7-11H,3-6,12H2,1-2H3,(H,25,29)(H2,24,30,31)

InChIKey

KKKSDXZPKHYPBF-UHFFFAOYSA-N

Compound name

2-[[5-bromo-4-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	550.05768	200.5
[M+Na]+	572.03962	210.8
[M-H]-	548.04312	208.8
[M+NH4]+	567.08422	208.9
[M+K]+	588.01356	196.1
[M+H-H2O]+	532.04766	199.3
[M+HCOO]-	594.04860	206.1
[M+CH3COO]-	608.06425	209.6
[M+Na-2H]-	570.02507	202.8
[M]+	549.04985	220.9
[M]-	549.05095	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.05768

200.5

[M+Na]+

572.03962

210.8

[M-H]-

548.04312

208.8

[M+NH4]+

567.08422

208.9

[M+K]+

588.01356

196.1

[M+H-H2O]+

532.04766

199.3

[M+HCOO]-

594.04860

206.1

[M+CH3COO]-

608.06425

209.6

[M+Na-2H]-

570.02507

202.8

[M]+

549.04985

220.9

[M]-

549.05095

220.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2-[[5-bromo-4-(8-methyltetralin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-n-(2-methyl-4-sulfamoyl-phenyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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