CID 2756959

4-bromo-2,2-diphenylbutyric acid

Structural Information

Molecular Formula
C16H15BrO2
SMILES
C1=CC=C(C=C1)C(CCBr)(C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C16H15BrO2/c17-12-11-16(15(18)19,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,19)
InChIKey
GFIYIIRFIODLLU-UHFFFAOYSA-N
Compound name
4-bromo-2,2-diphenylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

123
Patents

318.02554 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.03282 167.7
[M+Na]+ 341.01476 176.1
[M-H]- 317.01826 174.9
[M+NH4]+ 336.05936 184.5
[M+K]+ 356.98870 164.0
[M+H-H2O]+ 301.02280 167.0
[M+HCOO]- 363.02374 185.4
[M+CH3COO]- 377.03939 199.2
[M+Na-2H]- 339.00021 174.2
[M]+ 318.02499 185.2
[M]- 318.02609 185.2
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