CID 5163479

3,3-dimethyl-1,1-diphenyl-2-butanone

Structural Information

Molecular Formula
C18H20O
SMILES
CC(C)(C)C(=O)C(C1=CC=CC=C1)C2=CC=CC=C2
InChI
InChI=1S/C18H20O/c1-18(2,3)17(19)16(14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13,16H,1-3H3
InChIKey
HSIQEWKXIJALRF-UHFFFAOYSA-N
Compound name
3,3-dimethyl-1,1-diphenylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

74
Patents

252.15141 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.15869 160.1
[M+Na]+ 275.14063 165.2
[M-H]- 251.14413 166.3
[M+NH4]+ 270.18523 176.7
[M+K]+ 291.11457 161.8
[M+H-H2O]+ 235.14867 152.9
[M+HCOO]- 297.14961 180.0
[M+CH3COO]- 311.16526 196.6
[M+Na-2H]- 273.12608 164.3
[M]+ 252.15086 159.5
[M]- 252.15196 159.5
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