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]+ 285.11214 164.2
[M+Na]+ 307.09408 171.2
[M-H]- 283.09758 171.0
[M+NH4]+ 302.13868 179.7
[M+K]+ 323.06802 168.9
[M+H-H2O]+ 267.10212 156.3
[M+HCOO]- 329.10306 186.8
[M+CH3COO]- 343.11871 200.3
[M+Na-2H]- 305.07953 166.8
[M]+ 284.10431 168.0
[M]- 284.10541 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