CID 12922678

Methyl 5-hydroxy-2-nitrobenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

171
Patents

197.03242 Da
Monoisotopic Mass

1.3
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

No literature data available for this compound.

Patent stripe

patents stripe