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]+ 197.05568 136.2
[M+Na]+ 219.03762 143.1
[M-H]- 195.04112 139.1
[M+NH4]+ 214.08222 153.7
[M+K]+ 235.01156 137.7
[M+H-H2O]+ 179.04566 134.9
[M+HCOO]- 241.04660 161.3
[M+CH3COO]- 255.06225 177.7
[M+Na-2H]- 217.02307 143.2
[M]+ 196.04785 134.1
[M]- 196.04895 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