CID 103904

2-isopropyl-3-methylbutyrophenone

Structural Information

Molecular Formula
C14H20O
SMILES
CC(C)C(C(C)C)C(=O)C1=CC=CC=C1
InChI
InChI=1S/C14H20O/c1-10(2)13(11(3)4)14(15)12-8-6-5-7-9-12/h5-11,13H,1-4H3
InChIKey
FYQORWFOIQDIHG-UHFFFAOYSA-N
Compound name
3-methyl-1-phenyl-2-propan-2-ylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

83
Patents

204.15141 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.15869 149.2
[M+Na]+ 227.14063 153.8
[M-H]- 203.14413 152.2
[M+NH4]+ 222.18523 168.0
[M+K]+ 243.11457 152.5
[M+H-H2O]+ 187.14867 143.2
[M+HCOO]- 249.14961 168.5
[M+CH3COO]- 263.16526 191.1
[M+Na-2H]- 225.12608 149.8
[M]+ 204.15086 149.2
[M]- 204.15196 149.2
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