CID 577332

107257-20-5

Structural Information

Molecular Formula
C17H16O3
SMILES
CC1=CC=C(C=C1)C(=O)C2=CC=CC(=C2)C(C)C(=O)O
InChI
InChI=1S/C17H16O3/c1-11-6-8-13(9-7-11)16(18)15-5-3-4-14(10-15)12(2)17(19)20/h3-10,12H,1-2H3,(H,19,20)
InChIKey
PXERNXYPPAUBJI-UHFFFAOYSA-N
Compound name
2-[3-(4-methylbenzoyl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

268.10995 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.11723 160.5
[M+Na]+ 291.09917 166.8
[M-H]- 267.10267 166.0
[M+NH4]+ 286.14377 175.9
[M+K]+ 307.07311 163.5
[M+H-H2O]+ 251.10721 153.4
[M+HCOO]- 313.10815 180.5
[M+CH3COO]- 327.12380 197.9
[M+Na-2H]- 289.08462 161.6
[M]+ 268.10940 160.7
[M]- 268.11050 160.7
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