CID 737530

4-(1h-imidazol-1-yl)-3-nitrobenzoic acid hydrochloride

Structural Information

Molecular Formula
C10H7N3O4
SMILES
C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])N2C=CN=C2
InChI
InChI=1S/C10H7N3O4/c14-10(15)7-1-2-8(9(5-7)13(16)17)12-4-3-11-6-12/h1-6H,(H,14,15)
InChIKey
FLYKERXELOIGQB-UHFFFAOYSA-N
Compound name
4-imidazol-1-yl-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

1
Patents

233.04366 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.05094 145.8
[M+Na]+ 256.03288 153.4
[M-H]- 232.03638 149.5
[M+NH4]+ 251.07748 160.8
[M+K]+ 272.00682 146.8
[M+H-H2O]+ 216.04092 142.4
[M+HCOO]- 278.04186 168.8
[M+CH3COO]- 292.05751 180.2
[M+Na-2H]- 254.01833 152.4
[M]+ 233.04311 144.1
[M]- 233.04421 144.1
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