CID 31736

Monobenzyl phthalate

Structural Information

Molecular Formula
C15H12O4
SMILES
C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C15H12O4/c16-14(17)12-8-4-5-9-13(12)15(18)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17)
InChIKey
XIKIUQUXDNHBFR-UHFFFAOYSA-N
Compound name
2-phenylmethoxycarbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

163
References

1867
Patents

256.07355 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.08083 156.6
[M+Na]+ 279.06277 169.7
[M+NH4]+ 274.10737 163.6
[M+K]+ 295.03671 163.7
[M-H]- 255.06627 159.3
[M+Na-2H]- 277.04822 164.5
[M]+ 256.07300 159.1
[M]- 256.07410 159.1
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