CID 88787

P-methylbenzyl p-toluate

Structural Information

Molecular Formula
C16H16O2
SMILES
CC1=CC=C(C=C1)COC(=O)C2=CC=C(C=C2)C
InChI
InChI=1S/C16H16O2/c1-12-3-7-14(8-4-12)11-18-16(17)15-9-5-13(2)6-10-15/h3-10H,11H2,1-2H3
InChIKey
JSMHXVURHYHQGT-UHFFFAOYSA-N
Compound name
(4-methylphenyl)methyl 4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

240.11504 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.12232 154.2
[M+Na]+ 263.10426 161.8
[M-H]- 239.10776 161.1
[M+NH4]+ 258.14886 171.8
[M+K]+ 279.07820 158.6
[M+H-H2O]+ 223.11230 146.8
[M+HCOO]- 285.11324 177.6
[M+CH3COO]- 299.12889 193.7
[M+Na-2H]- 261.08971 158.6
[M]+ 240.11449 156.2
[M]- 240.11559 156.2
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