CID 215103

3-(4-cyclohexylphenyl)-2-methyl-3-oxopropanal

Structural Information

Molecular Formula
C16H20O2
SMILES
CC(C=O)C(=O)C1=CC=C(C=C1)C2CCCCC2
InChI
InChI=1S/C16H20O2/c1-12(11-17)16(18)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h7-13H,2-6H2,1H3
InChIKey
AHKVYNGYMYYIPI-UHFFFAOYSA-N
Compound name
3-(4-cyclohexylphenyl)-2-methyl-3-oxopropanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.14633 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.153606 157.5
[M+Na]+ 267.135548 161.0
[M-H]- 243.139054 162.9
[M+NH4]+ 262.180153 174.1
[M+K]+ 283.109488 158.1
[M+H-H2O]+ 227.143590 150.1
[M+HCOO]- 289.144531 175.6
[M+CH3COO]- 303.160181 194.3
[M+Na-2H]- 265.120996 158.3
[M]+ 244.14578142 153.5
[M]- 244.14687858 153.5
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

No patent data available for this compound.