CID 643299

2-(methylamino)-5-nitrobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

9
References

23
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 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

literature stripe

Patent stripe

patents stripe