CID 57501557

3-methoxy-4-methyl-5-nitrobenzoic acid

Structural Information

Molecular Formula
C9H9NO5
SMILES
CC1=C(C=C(C=C1OC)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C9H9NO5/c1-5-7(10(13)14)3-6(9(11)12)4-8(5)15-2/h3-4H,1-2H3,(H,11,12)
InChIKey
JZBPCFNVEBZSTB-UHFFFAOYSA-N
Compound name
3-methoxy-4-methyl-5-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

211.04807 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.05535 139.8
[M+Na]+ 234.03729 148.1
[M-H]- 210.04079 143.1
[M+NH4]+ 229.08189 157.4
[M+K]+ 250.01123 143.1
[M+H-H2O]+ 194.04533 138.9
[M+HCOO]- 256.04627 163.9
[M+CH3COO]- 270.06192 179.2
[M+Na-2H]- 232.02274 145.5
[M]+ 211.04752 140.8
[M]- 211.04862 140.8
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