CID 116561

2-[4-(1,1-dimethylpropyl)benzoyl]benzoic acid

Structural Information

Molecular Formula
C19H20O3
SMILES
CCC(C)(C)C1=CC=C(C=C1)C(=O)C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C19H20O3/c1-4-19(2,3)14-11-9-13(10-12-14)17(20)15-7-5-6-8-16(15)18(21)22/h5-12H,4H2,1-3H3,(H,21,22)
InChIKey
TWBTUJMPFAKNMV-UHFFFAOYSA-N
Compound name
2-[4-(2-methylbutan-2-yl)benzoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

296.14124 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.14852 170.3
[M+Na]+ 319.13046 183.1
[M+NH4]+ 314.17506 177.0
[M+K]+ 335.10440 177.2
[M-H]- 295.13396 172.8
[M+Na-2H]- 317.11591 177.4
[M]+ 296.14069 172.8
[M]- 296.14179 172.8
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