CID 426419

Amino 4-nitrobenzoate

Structural Information

Molecular Formula
C7H6N2O4
SMILES
C1=CC(=CC=C1C(=O)ON)[N+](=O)[O-]
InChI
InChI=1S/C7H6N2O4/c8-13-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H,8H2
InChIKey
VTKRSTQMGNRMHL-UHFFFAOYSA-N
Compound name
amino 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

456
Patents

182.03276 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.04004 132.5
[M+Na]+ 205.02198 139.5
[M-H]- 181.02548 136.1
[M+NH4]+ 200.06658 150.8
[M+K]+ 220.99592 134.8
[M+H-H2O]+ 165.03002 131.0
[M+HCOO]- 227.03096 158.9
[M+CH3COO]- 241.04661 174.8
[M+Na-2H]- 203.00743 140.1
[M]+ 182.03221 130.5
[M]- 182.03331 130.5
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