CID 36547

Alpha-methylbenzyl phthalate

Structural Information

Molecular Formula
C16H14O4
SMILES
CC(C1=CC=CC=C1)OC(=O)C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C16H14O4/c1-11(12-7-3-2-4-8-12)20-16(19)14-10-6-5-9-13(14)15(17)18/h2-11H,1H3,(H,17,18)
InChIKey
HWQNOBIACRMODQ-UHFFFAOYSA-N
Compound name
2-(1-phenylethoxycarbonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

8
Patents

270.0892 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.09648 160.1
[M+Na]+ 293.07842 165.8
[M-H]- 269.08192 165.4
[M+NH4]+ 288.12302 175.0
[M+K]+ 309.05236 163.4
[M+H-H2O]+ 253.08646 152.6
[M+HCOO]- 315.08740 180.6
[M+CH3COO]- 329.10305 195.2
[M+Na-2H]- 291.06387 162.4
[M]+ 270.08865 160.8
[M]- 270.08975 160.8
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