CID 105788

67846-10-0

Structural Information

Molecular Formula
C23H18O6
SMILES
C1=CC=C(C=C1)COC(=O)C2=C(C=C(C=C2)C(=O)O)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C23H18O6/c24-21(25)18-11-12-19(22(26)28-14-16-7-3-1-4-8-16)20(13-18)23(27)29-15-17-9-5-2-6-10-17/h1-13H,14-15H2,(H,24,25)
InChIKey
DCFMBJGEQFRYCO-UHFFFAOYSA-N
Compound name
3,4-bis(phenylmethoxycarbonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

390.11035 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.11763 191.0
[M+Na]+ 413.09957 195.3
[M-H]- 389.10307 198.9
[M+NH4]+ 408.14417 200.1
[M+K]+ 429.07351 192.1
[M+H-H2O]+ 373.10761 180.9
[M+HCOO]- 435.10855 210.6
[M+CH3COO]- 449.12420 216.3
[M+Na-2H]- 411.08502 191.4
[M]+ 390.10980 193.5
[M]- 390.11090 193.5
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