CID 3004853

Nsc659972

Structural Information

Molecular Formula
C13H14N4O3S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)/C(=C/NC(=S)NNC(=O)C)/C#N
InChI
InChI=1S/C13H14N4O3S2/c1-9-3-5-11(6-4-9)22(19,20)12(7-14)8-15-13(21)17-16-10(2)18/h3-6,8H,1-2H3,(H,16,18)(H2,15,17,21)/b12-8+
InChIKey
TUWZOJKCBYJYLB-XYOKQWHBSA-N
Compound name
1-acetamido-3-[(E)-2-cyano-2-(4-methylphenyl)sulfonylethenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.05072 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.05800 192.5
[M+Na]+ 361.03994 198.3
[M-H]- 337.04344 195.1
[M+NH4]+ 356.08454 203.7
[M+K]+ 377.01388 194.3
[M+H-H2O]+ 321.04798 178.5
[M+HCOO]- 383.04892 200.5
[M+CH3COO]- 397.06457 219.7
[M+Na-2H]- 359.02539 191.4
[M]+ 338.05017 187.0
[M]- 338.05127 187.0
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.