CID 9603061

Dtxsid40897118

Structural Information

Molecular Formula
C8H7N3O4
SMILES
C1=CC(=CC(=C1)N/N=C/[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C8H7N3O4/c12-8(13)6-2-1-3-7(4-6)10-9-5-11(14)15/h1-5,10H,(H,12,13)/b9-5+
InChIKey
RASCTTJMDLLADA-WEVVVXLNSA-N
Compound name
3-[(2E)-2-(nitromethylidene)hydrazinyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

209.04366 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.05094 138.3
[M+Na]+ 232.03288 144.1
[M-H]- 208.03638 142.2
[M+NH4]+ 227.07748 155.3
[M+K]+ 248.00682 138.9
[M+H-H2O]+ 192.04092 136.1
[M+HCOO]- 254.04186 166.1
[M+CH3COO]- 268.05751 182.5
[M+Na-2H]- 230.01833 146.9
[M]+ 209.04311 136.1
[M]- 209.04421 136.1
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.