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]+ 269.11723 160.2
[M+Na]+ 291.09917 167.7
[M-H]- 267.10267 166.0
[M+NH4]+ 286.14377 175.9
[M+K]+ 307.07311 163.9
[M+H-H2O]+ 251.10721 153.1
[M+HCOO]- 313.10815 181.1
[M+CH3COO]- 327.12380 198.2
[M+Na-2H]- 289.08462 161.7
[M]+ 268.10940 161.3
[M]- 268.11050 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.