CID 519982

2,4,6-trimethylbenzoic acid methyl ester

Structural Information

Molecular Formula
C11H14O2
SMILES
CC1=CC(=C(C(=C1)C)C(=O)OC)C
InChI
InChI=1S/C11H14O2/c1-7-5-8(2)10(9(3)6-7)11(12)13-4/h5-6H,1-4H3
InChIKey
PXLABDTXHJPRRH-UHFFFAOYSA-N
Compound name
methyl 2,4,6-trimethylbenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

178
Patents

178.09938 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.106656 135.7
[M+Na]+ 201.088598 145.3
[M-H]- 177.092104 140.4
[M+NH4]+ 196.133203 156.9
[M+K]+ 217.062538 144.0
[M+H-H2O]+ 161.096640 130.6
[M+HCOO]- 223.097581 159.4
[M+CH3COO]- 237.113231 184.2
[M+Na-2H]- 199.074046 139.9
[M]+ 178.09883142 139.1
[M]- 178.09992858 139.1
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