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

22
Patents

211.04807 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.055346 140.0
[M+Na]+ 234.037288 148.4
[M-H]- 210.040794 143.3
[M+NH4]+ 229.081893 157.7
[M+K]+ 250.011228 143.4
[M+H-H2O]+ 194.045330 139.2
[M+HCOO]- 256.046271 164.1
[M+CH3COO]- 270.061921 178.6
[M+Na-2H]- 232.022736 145.7
[M]+ 211.04752142 140.9
[M]- 211.04861858 140.9
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