CID 135521378

Nsc658810

Structural Information

Molecular Formula
C13H10N6O2S
SMILES
C1=CC=C2C(=C1)C(=C(N2)O)N=NC(=S)N/C=C(\C#N)/C(=O)N
InChI
InChI=1S/C13H10N6O2S/c14-5-7(11(15)20)6-16-13(22)19-18-10-8-3-1-2-4-9(8)17-12(10)21/h1-4,6,17,21H,(H2,15,20)(H,16,22)/b7-6+,19-18?
InChIKey
OUMHRMSKNOZOMH-GLKCVQNRSA-N
Compound name
(E)-2-cyano-3-[(2-hydroxy-1H-indol-3-yl)iminocarbamothioylamino]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.0586 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.06588 182.9
[M+Na]+ 337.04782 190.9
[M-H]- 313.05132 185.0
[M+NH4]+ 332.09242 195.7
[M+K]+ 353.02176 186.3
[M+H-H2O]+ 297.05586 168.2
[M+HCOO]- 359.05680 198.5
[M+CH3COO]- 373.07245 220.4
[M+Na-2H]- 335.03327 183.2
[M]+ 314.05805 177.0
[M]- 314.05915 177.0
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.