CID 458102

5,5-dimethyl-2,2-diphenyl-3-hexynoic acid

Structural Information

Molecular Formula
C20H20O2
SMILES
CC(C)(C)C#CC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C20H20O2/c1-19(2,3)14-15-20(18(21)22,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13H,1-3H3,(H,21,22)
InChIKey
KVWUPGYCYCUBEL-UHFFFAOYSA-N
Compound name
5,5-dimethyl-2,2-diphenylhex-3-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.14633 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.15361 181.4
[M+Na]+ 315.13555 189.1
[M-H]- 291.13905 184.0
[M+NH4]+ 310.18015 193.9
[M+K]+ 331.10949 182.2
[M+H-H2O]+ 275.14359 168.5
[M+HCOO]- 337.14453 193.3
[M+CH3COO]- 351.16018 205.5
[M+Na-2H]- 313.12100 183.9
[M]+ 292.14578 174.7
[M]- 292.14688 174.7
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

No patent data available for this compound.