CID 129825212

Ns00117156

Structural Information

Molecular Formula
C11H8N4O2S
SMILES
C1=CC(=C2C(=C1C#N)C=C(S2)C(=O)N=C(N)N)O
InChI
InChI=1S/C11H8N4O2S/c12-4-5-1-2-7(16)9-6(5)3-8(18-9)10(17)15-11(13)14/h1-3,16H,(H4,13,14,15,17)
InChIKey
RGCBBPXCMGQQDS-UHFFFAOYSA-N
Compound name
4-cyano-N-(diaminomethylidene)-7-hydroxy-1-benzothiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.0368 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.044076 168.8
[M+Na]+ 283.026018 179.6
[M-H]- 259.029524 172.7
[M+NH4]+ 278.070623 185.7
[M+K]+ 298.999958 175.0
[M+H-H2O]+ 243.034060 156.0
[M+HCOO]- 305.035001 185.6
[M+CH3COO]- 319.050651 210.2
[M+Na-2H]- 281.011466 168.9
[M]+ 260.03625142 164.3
[M]- 260.03734858 164.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.