CID 506072

Chembl131134

Structural Information

Molecular Formula
C9H8N4O2
SMILES
C1=CC(=CC(=C1)N=C(N)NC#N)C(=O)O
InChI
InChI=1S/C9H8N4O2/c10-5-12-9(11)13-7-3-1-2-6(4-7)8(14)15/h1-4H,(H,14,15)(H3,11,12,13)
InChIKey
FQJAGNOMSOQWAG-UHFFFAOYSA-N
Compound name
3-[[amino-(cyanoamino)methylidene]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

34
Patents

204.06473 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.07201 149.8
[M+Na]+ 227.05395 157.2
[M-H]- 203.05745 152.4
[M+NH4]+ 222.09855 165.2
[M+K]+ 243.02789 155.5
[M+H-H2O]+ 187.06199 136.3
[M+HCOO]- 249.06293 171.3
[M+CH3COO]- 263.07858 202.4
[M+Na-2H]- 225.03940 153.3
[M]+ 204.06418 141.6
[M]- 204.06528 141.6
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.