CID 459004

3-amino-4-methyl-5-nitrobenzoic acid

Structural Information

Molecular Formula
C8H8N2O4
SMILES
CC1=C(C=C(C=C1[N+](=O)[O-])C(=O)O)N
InChI
InChI=1S/C8H8N2O4/c1-4-6(9)2-5(8(11)12)3-7(4)10(13)14/h2-3H,9H2,1H3,(H,11,12)
InChIKey
LHZXZCIDEFEXPM-UHFFFAOYSA-N
Compound name
3-amino-4-methyl-5-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

37
Patents

196.0484 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.05568 136.2
[M+Na]+ 219.03762 144.1
[M-H]- 195.04112 139.0
[M+NH4]+ 214.08222 153.9
[M+K]+ 235.01156 138.4
[M+H-H2O]+ 179.04566 135.3
[M+HCOO]- 241.04660 160.8
[M+CH3COO]- 255.06225 178.3
[M+Na-2H]- 217.02307 141.6
[M]+ 196.04785 133.6
[M]- 196.04895 133.6
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