CID 22184623

3-(methylamino)-4-nitrobenzoic acid

Structural Information

Molecular Formula
C8H8N2O4
SMILES
CNC1=C(C=CC(=C1)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C8H8N2O4/c1-9-6-4-5(8(11)12)2-3-7(6)10(13)14/h2-4,9H,1H3,(H,11,12)
InChIKey
QIUGFPYSYODUEE-UHFFFAOYSA-N
Compound name
3-(methylamino)-4-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

87
Patents

196.0484 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.055676 136.2
[M+Na]+ 219.037618 143.1
[M-H]- 195.041124 139.1
[M+NH4]+ 214.082223 153.7
[M+K]+ 235.011558 137.7
[M+H-H2O]+ 179.045660 134.9
[M+HCOO]- 241.046601 161.3
[M+CH3COO]- 255.062251 177.7
[M+Na-2H]- 217.023066 143.2
[M]+ 196.04785142 134.1
[M]- 196.04894858 134.1
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

patents stripe