CID 348957

2346-67-0

Structural Information

Molecular Formula
C17H16O3
SMILES
CC1=CC(=C(C(=C1)C)C(=O)C2=CC=CC=C2C(=O)O)C
InChI
InChI=1S/C17H16O3/c1-10-8-11(2)15(12(3)9-10)16(18)13-6-4-5-7-14(13)17(19)20/h4-9H,1-3H3,(H,19,20)
InChIKey
CTYJJXJURMYALZ-UHFFFAOYSA-N
Compound name
2-(2,4,6-trimethylbenzoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

14
Patents

268.10995 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.11723 159.2
[M+Na]+ 291.09917 167.6
[M-H]- 267.10267 165.4
[M+NH4]+ 286.14377 175.3
[M+K]+ 307.07311 164.0
[M+H-H2O]+ 251.10721 152.4
[M+HCOO]- 313.10815 180.1
[M+CH3COO]- 327.12380 199.5
[M+Na-2H]- 289.08462 160.1
[M]+ 268.10940 160.8
[M]- 268.11050 160.8
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