CID 105657

Methyl (4-methylphenyl)methyl terephthalate

Structural Information

Molecular Formula
C17H16O4
SMILES
CC1=CC=C(C=C1)COC(=O)C2=CC=C(C=C2)C(=O)OC
InChI
InChI=1S/C17H16O4/c1-12-3-5-13(6-4-12)11-21-17(19)15-9-7-14(8-10-15)16(18)20-2/h3-10H,11H2,1-2H3
InChIKey
DOGSNXUOLYILLP-UHFFFAOYSA-N
Compound name
1-O-methyl 4-O-[(4-methylphenyl)methyl] benzene-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.10486 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.112136 164.2
[M+Na]+ 307.094078 171.2
[M-H]- 283.097584 171.0
[M+NH4]+ 302.138683 179.7
[M+K]+ 323.068018 168.9
[M+H-H2O]+ 267.102120 156.3
[M+HCOO]- 329.103061 186.8
[M+CH3COO]- 343.118711 200.3
[M+Na-2H]- 305.079526 166.8
[M]+ 284.10431142 168.0
[M]- 284.10540858 168.0
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