CID 4494454

2,4-dimethylphenyl 4-methylbenzoate

Structural Information

Molecular Formula
C16H16O2
SMILES
CC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)C)C
InChI
InChI=1S/C16H16O2/c1-11-4-7-14(8-5-11)16(17)18-15-9-6-12(2)10-13(15)3/h4-10H,1-3H3
InChIKey
HOKIPPDZPLNXTE-UHFFFAOYSA-N
Compound name
(2,4-dimethylphenyl) 4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

240.11504 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.12232 153.3
[M+Na]+ 263.10426 162.0
[M-H]- 239.10776 160.7
[M+NH4]+ 258.14886 171.4
[M+K]+ 279.07820 158.8
[M+H-H2O]+ 223.11230 146.3
[M+HCOO]- 285.11324 176.8
[M+CH3COO]- 299.12889 194.9
[M+Na-2H]- 261.08971 157.1
[M]+ 240.11449 155.8
[M]- 240.11559 155.8
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