PubChemLite - Schembl843191 (C24H21BrClN5O4S2)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=CC(=C2C=C1)C3CC3)N4C(=NN=C4Br)SCC(=O)NC5=C(C=C(C=C5)S(=O)(=O)N)Cl

InChI

InChI=1S/C24H21BrClN5O4S2/c1-35-14-4-6-17-16(13-2-3-13)7-9-21(18(17)10-14)31-23(25)29-30-24(31)36-12-22(32)28-20-8-5-15(11-19(20)26)37(27,33)34/h4-11,13H,2-3,12H2,1H3,(H,28,32)(H2,27,33,34)

InChIKey

OZDZWPFQBHTEHY-UHFFFAOYSA-N

Compound name

2-[[5-bromo-4-(4-cyclopropyl-7-methoxynaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-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]+	621.99794	206.0
[M+Na]+	643.97988	219.5
[M-H]-	619.98338	217.7
[M+NH4]+	639.02448	208.8
[M+K]+	659.95382	203.6
[M+H-H2O]+	603.98792	206.0
[M+HCOO]-	665.98886	211.9
[M+CH3COO]-	680.00451	215.3
[M+Na-2H]-	641.96533	209.8
[M]+	620.99011	233.5
[M]-	620.99121	233.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.99794

206.0

[M+Na]+

643.97988

219.5

[M-H]-

619.98338

217.7

[M+NH4]+

639.02448

208.8

[M+K]+

659.95382

203.6

[M+H-H2O]+

603.98792

206.0

[M+HCOO]-

665.98886

211.9

[M+CH3COO]-

680.00451

215.3

[M+Na-2H]-

641.96533

209.8

[M]+

620.99011

233.5

[M]-

620.99121

233.5

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

Schembl843191

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe