CID 288657

4-methoxy-2-nitrobenzoic acid

Structural Information

Molecular Formula
C8H7NO5
SMILES
COC1=CC(=C(C=C1)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C8H7NO5/c1-14-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)
InChIKey
DVZBWONCSHFMMM-UHFFFAOYSA-N
Compound name
4-methoxy-2-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

365
Patents

197.03242 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.03970 135.8
[M+Na]+ 220.02164 143.6
[M-H]- 196.02514 138.8
[M+NH4]+ 215.06624 153.6
[M+K]+ 235.99558 138.7
[M+H-H2O]+ 180.02968 134.8
[M+HCOO]- 242.03062 160.2
[M+CH3COO]- 256.04627 175.0
[M+Na-2H]- 218.00709 142.6
[M]+ 197.03187 136.0
[M]- 197.03297 136.0
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