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

39
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 169.0
[M+Na]+ 319.13046 175.1
[M-H]- 295.13396 174.4
[M+NH4]+ 314.17506 183.4
[M+K]+ 335.10440 171.4
[M+H-H2O]+ 279.13850 162.0
[M+HCOO]- 341.13944 187.7
[M+CH3COO]- 355.15509 203.3
[M+Na-2H]- 317.11591 171.1
[M]+ 296.14069 170.0
[M]- 296.14179 170.0
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