CID 283475

4-(methylamino)-3-nitrobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

679
Patents

196.0484 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.05568 137.5
[M+Na]+ 219.03762 148.9
[M+NH4]+ 214.08222 144.3
[M+K]+ 235.01156 147.5
[M-H]- 195.04112 139.7
[M+Na-2H]- 217.02307 142.6
[M]+ 196.04785 139.4
[M]- 196.04895 139.4
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

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