CID 169812

2-butanone, 3-methyl-4-(4-(1-methylethyl)cyclohexyl)-

Structural Information

Molecular Formula
C14H26O
SMILES
CC(C)C1CCC(CC1)CC(C)C(=O)C
InChI
InChI=1S/C14H26O/c1-10(2)14-7-5-13(6-8-14)9-11(3)12(4)15/h10-11,13-14H,5-9H2,1-4H3
InChIKey
AOQWZIUVPJRSBX-UHFFFAOYSA-N
Compound name
3-methyl-4-(4-propan-2-ylcyclohexyl)butan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

210.19836 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.20564 153.8
[M+Na]+ 233.18758 156.5
[M-H]- 209.19108 156.0
[M+NH4]+ 228.23218 172.4
[M+K]+ 249.16152 155.4
[M+H-H2O]+ 193.19562 148.0
[M+HCOO]- 255.19656 169.7
[M+CH3COO]- 269.21221 192.5
[M+Na-2H]- 231.17303 152.0
[M]+ 210.19781 150.4
[M]- 210.19891 150.4
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