CID 3004807

Nsc659823

Structural Information

Molecular Formula
C17H16N4O4S3
SMILES
CC1=CC=C(C=C1)S(=O)(=O)/C(=C/NC(=S)NC2=CC=C(C=C2)S(=O)(=O)N)/C#N
InChI
InChI=1S/C17H16N4O4S3/c1-12-2-6-14(7-3-12)27(22,23)16(10-18)11-20-17(26)21-13-4-8-15(9-5-13)28(19,24)25/h2-9,11H,1H3,(H2,19,24,25)(H2,20,21,26)/b16-11+
InChIKey
WACRWXVZEBPFDD-LFIBNONCSA-N
Compound name
1-[(E)-2-cyano-2-(4-methylphenyl)sulfonylethenyl]-3-(4-sulfamoylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.03336 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.04064 223.5
[M+Na]+ 459.02258 229.5
[M-H]- 435.02608 226.7
[M+NH4]+ 454.06718 230.2
[M+K]+ 474.99652 222.1
[M+H-H2O]+ 419.03062 209.1
[M+HCOO]- 481.03156 225.4
[M+CH3COO]- 495.04721 233.1
[M+Na-2H]- 457.00803 223.9
[M]+ 436.03281 216.5
[M]- 436.03391 216.5
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.