CID 67357

2-(4-tert-butylbenzoyl)benzoic acid

Structural Information

Molecular Formula
C18H18O3
SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C18H18O3/c1-18(2,3)13-10-8-12(9-11-13)16(19)14-6-4-5-7-15(14)17(20)21/h4-11H,1-3H3,(H,20,21)
InChIKey
KFTGETZSJFJXEO-UHFFFAOYSA-N
Compound name
2-(4-tert-butylbenzoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

282.12558 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.13286 164.6
[M+Na]+ 305.11480 171.2
[M-H]- 281.11830 170.2
[M+NH4]+ 300.15940 179.6
[M+K]+ 321.08874 167.7
[M+H-H2O]+ 265.12284 157.8
[M+HCOO]- 327.12378 183.6
[M+CH3COO]- 341.13943 199.7
[M+Na-2H]- 303.10025 167.2
[M]+ 282.12503 165.1
[M]- 282.12613 165.1
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