CID 591123

Benzoic acid, 3-methoxy-4-methyl-, methyl ester

Structural Information

Molecular Formula
C10H12O3
SMILES
CC1=C(C=C(C=C1)C(=O)OC)OC
InChI
InChI=1S/C10H12O3/c1-7-4-5-8(10(11)13-3)6-9(7)12-2/h4-6H,1-3H3
InChIKey
LLEXCSBUSVRBCA-UHFFFAOYSA-N
Compound name
methyl 3-methoxy-4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

472
Patents

180.07864 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.085916 135.4
[M+Na]+ 203.067858 144.4
[M-H]- 179.071364 139.8
[M+NH4]+ 198.112463 156.0
[M+K]+ 219.041798 143.8
[M+H-H2O]+ 163.075900 130.0
[M+HCOO]- 225.076841 159.7
[M+CH3COO]- 239.092491 182.0
[M+Na-2H]- 201.053306 140.7
[M]+ 180.07809142 139.5
[M]- 180.07918858 139.5
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