CID 3054802

Carbamimidothioic acid, n'-((4-(acetylamino)phenyl)sulfonyl)-n-(phenylmethyl)-, methyl ester

Structural Information

Molecular Formula
C17H19N3O3S2
SMILES
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC(=NCC2=CC=CC=C2)SC
InChI
InChI=1S/C17H19N3O3S2/c1-13(21)19-15-8-10-16(11-9-15)25(22,23)20-17(24-2)18-12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,18,20)(H,19,21)
InChIKey
PNBONIKUGASVLW-UHFFFAOYSA-N
Compound name
methyl N-(4-acetamidophenyl)sulfonyl-N'-benzylcarbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.0868 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.09408 186.6
[M+Na]+ 400.07602 191.1
[M-H]- 376.07952 193.1
[M+NH4]+ 395.12062 198.2
[M+K]+ 416.04996 185.1
[M+H-H2O]+ 360.08406 177.6
[M+HCOO]- 422.08500 200.9
[M+CH3COO]- 436.10065 219.9
[M+Na-2H]- 398.06147 189.5
[M]+ 377.08625 188.7
[M]- 377.08735 188.7
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.