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
6
Annotation Hits

164
References

3750
Patents

256.07355 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.080826 155.7
[M+Na]+ 279.062768 162.1
[M-H]- 255.066274 161.1
[M+NH4]+ 274.107373 171.3
[M+K]+ 295.036708 159.3
[M+H-H2O]+ 239.070810 148.2
[M+HCOO]- 301.071751 177.5
[M+CH3COO]- 315.087401 191.3
[M+Na-2H]- 277.048216 159.7
[M]+ 256.07300142 156.6
[M]- 256.07409858 156.6
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