CID 58376048

Methyl 4-hydroxy-2-methyl-5-nitrobenzoate

Structural Information

Molecular Formula
C9H9NO5
SMILES
CC1=CC(=C(C=C1C(=O)OC)[N+](=O)[O-])O
InChI
InChI=1S/C9H9NO5/c1-5-3-8(11)7(10(13)14)4-6(5)9(12)15-2/h3-4,11H,1-2H3
InChIKey
FRVADWZGTAVQNX-UHFFFAOYSA-N
Compound name
methyl 4-hydroxy-2-methyl-5-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

211.04807 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.05535 141.1
[M+Na]+ 234.03729 153.5
[M+NH4]+ 229.08189 147.6
[M+K]+ 250.01123 152.2
[M-H]- 210.04079 142.6
[M+Na-2H]- 232.02274 145.5
[M]+ 211.04752 143.0
[M]- 211.04862 143.0
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

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