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]+ 261.04408 156.5
[M+Na]+ 283.02602 164.6
[M+NH4]+ 278.07062 159.9
[M+K]+ 298.99996 157.4
[M-H]- 259.02952 151.2
[M+Na-2H]- 281.01147 157.5
[M]+ 260.03625 155.3
[M]- 260.03735 155.3
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.