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

38
Patents

204.06473 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.072006 149.8
[M+Na]+ 227.053948 157.2
[M-H]- 203.057454 152.4
[M+NH4]+ 222.098553 165.2
[M+K]+ 243.027888 155.5
[M+H-H2O]+ 187.061990 136.3
[M+HCOO]- 249.062931 171.3
[M+CH3COO]- 263.078581 202.4
[M+Na-2H]- 225.039396 153.3
[M]+ 204.06418142 141.6
[M]- 204.06527858 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

literature stripe

Patent stripe

patents stripe