CID 81374

3-hydroxy-4-methyl-2-nitrobenzoic acid

Structural Information

Molecular Formula
C8H7NO5
SMILES
CC1=C(C(=C(C=C1)C(=O)O)[N+](=O)[O-])O
InChI
InChI=1S/C8H7NO5/c1-4-2-3-5(8(11)12)6(7(4)10)9(13)14/h2-3,10H,1H3,(H,11,12)
InChIKey
HEKGHQKEERXLOI-UHFFFAOYSA-N
Compound name
3-hydroxy-4-methyl-2-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

87
Patents

197.03242 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.03970 135.1
[M+Na]+ 220.02164 143.4
[M-H]- 196.02514 137.1
[M+NH4]+ 215.06624 152.6
[M+K]+ 235.99558 137.7
[M+H-H2O]+ 180.02968 134.7
[M+HCOO]- 242.03062 158.0
[M+CH3COO]- 256.04627 173.5
[M+Na-2H]- 218.00709 140.9
[M]+ 197.03187 133.9
[M]- 197.03297 133.9
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