CID 129825166

Ns00117155

Structural Information

Molecular Formula
C11H8N4O2S
SMILES
C1=CC2=C(C=C(S2)C(=O)N=C(N)N)C(=C1O)C#N
InChI
InChI=1S/C11H8N4O2S/c12-4-6-5-3-9(10(17)15-11(13)14)18-8(5)2-1-7(6)16/h1-3,16H,(H4,13,14,15,17)
InChIKey
WMUOGLNRYQAYQF-UHFFFAOYSA-N
Compound name
4-cyano-N-(diaminomethylidene)-5-hydroxy-1-benzothiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.0368 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.04408 168.8
[M+Na]+ 283.02602 179.6
[M-H]- 259.02952 172.7
[M+NH4]+ 278.07062 185.7
[M+K]+ 298.99996 175.0
[M+H-H2O]+ 243.03406 156.0
[M+HCOO]- 305.03500 185.6
[M+CH3COO]- 319.05065 210.2
[M+Na-2H]- 281.01147 168.9
[M]+ 260.03625 164.3
[M]- 260.03735 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.