CID 3039333

50439-02-6

Structural Information

Molecular Formula
C17H16O3
SMILES
CC1=C(C=C(C=C1)C(=O)CC2=CC=CC=C2C(=O)O)C
InChI
InChI=1S/C17H16O3/c1-11-7-8-14(9-12(11)2)16(18)10-13-5-3-4-6-15(13)17(19)20/h3-9H,10H2,1-2H3,(H,19,20)
InChIKey
ZOOUBGRVRUUFQX-UHFFFAOYSA-N
Compound name
2-[2-(3,4-dimethylphenyl)-2-oxoethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.10995 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.117226 160.2
[M+Na]+ 291.099168 167.7
[M-H]- 267.102674 166.0
[M+NH4]+ 286.143773 175.9
[M+K]+ 307.073108 163.9
[M+H-H2O]+ 251.107210 153.1
[M+HCOO]- 313.108151 181.1
[M+CH3COO]- 327.123801 198.2
[M+Na-2H]- 289.084616 161.7
[M]+ 268.10940142 161.3
[M]- 268.11049858 161.3
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

No patent data available for this compound.