CID 3054804

Carbamimidothioic acid, n'-((4-(acetylamino)phenyl)sulfonyl)-n-((2-dimethylamino)ethyl)-, methyl ester

Structural Information

Molecular Formula
C14H22N4O3S2
SMILES
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC(=NCCN(C)C)SC
InChI
InChI=1S/C14H22N4O3S2/c1-11(19)16-12-5-7-13(8-6-12)23(20,21)17-14(22-4)15-9-10-18(2)3/h5-8H,9-10H2,1-4H3,(H,15,17)(H,16,19)
InChIKey
MDLULVUAUQNLAO-UHFFFAOYSA-N
Compound name
methyl N-(4-acetamidophenyl)sulfonyl-N'-[2-(dimethylamino)ethyl]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.11334 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.12062 181.9
[M+Na]+ 381.10256 186.7
[M+NH4]+ 376.14716 186.7
[M+K]+ 397.07650 180.0
[M-H]- 357.10606 183.2
[M+Na-2H]- 379.08801 185.1
[M]+ 358.11279 183.3
[M]- 358.11389 183.3
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.