CID 3054803

71795-18-1

Structural Information

Molecular Formula
C17H18ClN3O3S2
SMILES
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC(=NCC2=CC=CC=C2Cl)SC
InChI
InChI=1S/C17H18ClN3O3S2/c1-12(22)20-14-7-9-15(10-8-14)26(23,24)21-17(25-2)19-11-13-5-3-4-6-16(13)18/h3-10H,11H2,1-2H3,(H,19,21)(H,20,22)
InChIKey
PCUDNCLSMAABIZ-UHFFFAOYSA-N
Compound name
methyl N-(4-acetamidophenyl)sulfonyl-N'-[(2-chlorophenyl)methyl]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.04782 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.05510 192.5
[M+Na]+ 434.03704 198.2
[M-H]- 410.04054 199.6
[M+NH4]+ 429.08164 204.0
[M+K]+ 450.01098 191.0
[M+H-H2O]+ 394.04508 184.9
[M+HCOO]- 456.04602 202.4
[M+CH3COO]- 470.06167 224.5
[M+Na-2H]- 432.02249 194.4
[M]+ 411.04727 197.2
[M]- 411.04837 197.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.