CID 22999486

5-(methoxycarbonyl)-2-methylbenzoic acid

Structural Information

Molecular Formula
C10H10O4
SMILES
CC1=C(C=C(C=C1)C(=O)OC)C(=O)O
InChI
InChI=1S/C10H10O4/c1-6-3-4-7(10(13)14-2)5-8(6)9(11)12/h3-5H,1-2H3,(H,11,12)
InChIKey
RDMBGNNRUNYSOP-UHFFFAOYSA-N
Compound name
5-methoxycarbonyl-2-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

91
Patents

194.0579 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.065176 137.7
[M+Na]+ 217.047118 146.1
[M-H]- 193.050624 140.7
[M+NH4]+ 212.091723 156.7
[M+K]+ 233.021058 145.0
[M+H-H2O]+ 177.055160 132.3
[M+HCOO]- 239.056101 159.8
[M+CH3COO]- 253.071751 181.6
[M+Na-2H]- 215.032566 141.2
[M]+ 194.05735142 139.9
[M]- 194.05844858 139.9
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