CID 274383

4,4-diphenylbutanoic acid

Structural Information

Molecular Formula
C16H16O2
SMILES
C1=CC=C(C=C1)C(CCC(=O)O)C2=CC=CC=C2
InChI
InChI=1S/C16H16O2/c17-16(18)12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,17,18)
InChIKey
FLSBZXWDASEHJU-UHFFFAOYSA-N
Compound name
4,4-diphenylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

108
Patents

240.11504 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.12232 155.6
[M+Na]+ 263.10426 160.5
[M-H]- 239.10776 160.3
[M+NH4]+ 258.14886 171.6
[M+K]+ 279.07820 156.7
[M+H-H2O]+ 223.11230 148.2
[M+HCOO]- 285.11324 176.4
[M+CH3COO]- 299.12889 190.4
[M+Na-2H]- 261.08971 159.6
[M]+ 240.11449 154.3
[M]- 240.11559 154.3
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