CID 21036238

361154-31-6

Structural Information

Molecular Formula
C21H17O4P
SMILES
COC(=O)C1=C(C=C(C=C1)C(=O)O)P(C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C21H17O4P/c1-25-21(24)18-13-12-15(20(22)23)14-19(18)26(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14H,1H3,(H,22,23)
InChIKey
WCXGUPASMSAFGS-UHFFFAOYSA-N
Compound name
3-diphenylphosphanyl-4-methoxycarbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

110
Patents

364.08646 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.09374 186.4
[M+Na]+ 387.07568 190.9
[M-H]- 363.07918 193.2
[M+NH4]+ 382.12028 197.3
[M+K]+ 403.04962 187.2
[M+H-H2O]+ 347.08372 174.6
[M+HCOO]- 409.08466 211.1
[M+CH3COO]- 423.10031 214.2
[M+Na-2H]- 385.06113 183.4
[M]+ 364.08591 187.1
[M]- 364.08701 187.1
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