CID 596904

Methyl 2-hydroxy-3-nitrobenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

548
Patents

197.03242 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.03970 136.0
[M+Na]+ 220.02164 143.9
[M-H]- 196.02514 139.1
[M+NH4]+ 215.06624 153.9
[M+K]+ 235.99558 139.0
[M+H-H2O]+ 180.02968 135.1
[M+HCOO]- 242.03062 160.4
[M+CH3COO]- 256.04627 174.3
[M+Na-2H]- 218.00709 142.8
[M]+ 197.03187 136.1
[M]- 197.03297 136.1
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