PubChemLite - Schembl12379032 (C23H26ClN5O3S2)

Structural Information

Molecular Formula

SMILES

CCC1=C2CCCCC2=C(C=C1)N3C(=NN=C3SCC(=O)NC4=C(C=C(C=C4)S(=O)(=O)N)Cl)C

InChI

InChI=1S/C23H26ClN5O3S2/c1-3-15-8-11-21(18-7-5-4-6-17(15)18)29-14(2)27-28-23(29)33-13-22(30)26-20-10-9-16(12-19(20)24)34(25,31)32/h8-12H,3-7,13H2,1-2H3,(H,26,30)(H2,25,31,32)

InChIKey

NRODKMFINJZZLM-UHFFFAOYSA-N

Compound name

N-(2-chloro-4-sulfamoylphenyl)-2-[[4-(4-ethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]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]+	520.12388	219.0
[M+Na]+	542.10582	226.6
[M-H]-	518.10932	225.0
[M+NH4]+	537.15042	225.1
[M+K]+	558.07976	218.2
[M+H-H2O]+	502.11386	211.4
[M+HCOO]-	564.11480	220.9
[M+CH3COO]-	578.13045	225.1
[M+Na-2H]-	540.09127	217.6
[M]+	519.11605	223.5
[M]-	519.11715	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.12388

219.0

[M+Na]+

542.10582

226.6

[M-H]-

518.10932

225.0

[M+NH4]+

537.15042

225.1

[M+K]+

558.07976

218.2

[M+H-H2O]+

502.11386

211.4

[M+HCOO]-

564.11480

220.9

[M+CH3COO]-

578.13045

225.1

[M+Na-2H]-

540.09127

217.6

[M]+

519.11605

223.5

[M]-

519.11715

223.5

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

Schembl12379032

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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