CID 3004598

Nsc658792

Structural Information

Molecular Formula
C16H14N6O3S2
SMILES
C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=S)N/C=C(\C#N)/C(=O)N
InChI
InChI=1S/C16H14N6O3S2/c17-9-11(15(18)23)10-20-16(26)21-12-4-6-13(7-5-12)27(24,25)22-14-3-1-2-8-19-14/h1-8,10H,(H2,18,23)(H,19,22)(H2,20,21,26)/b11-10+
InChIKey
OVMCLUCTATWATD-ZHACJKMWSA-N
Compound name
(E)-2-cyano-3-[[4-(pyridin-2-ylsulfamoyl)phenyl]carbamothioylamino]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.0569 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.06418 206.9
[M+Na]+ 425.04612 211.7
[M-H]- 401.04962 209.2
[M+NH4]+ 420.09072 213.1
[M+K]+ 441.02006 206.1
[M+H-H2O]+ 385.05416 191.2
[M+HCOO]- 447.05510 214.4
[M+CH3COO]- 461.07075 231.9
[M+Na-2H]- 423.03157 207.3
[M]+ 402.05635 198.8
[M]- 402.05745 198.8
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.