CID 6919096

4-(4-methylcyclohexyl)-4-oxobutanoic acid

Structural Information

Molecular Formula
C11H18O3
SMILES
CC1CCC(CC1)C(=O)CCC(=O)O
InChI
InChI=1S/C11H18O3/c1-8-2-4-9(5-3-8)10(12)6-7-11(13)14/h8-9H,2-7H2,1H3,(H,13,14)
InChIKey
JOWMTYWOBJALGB-UHFFFAOYSA-N
Compound name
4-(4-methylcyclohexyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

205
Patents

198.1256 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.13288 145.6
[M+Na]+ 221.11482 149.6
[M-H]- 197.11832 146.8
[M+NH4]+ 216.15942 163.9
[M+K]+ 237.08876 148.2
[M+H-H2O]+ 181.12286 140.1
[M+HCOO]- 243.12380 162.7
[M+CH3COO]- 257.13945 183.1
[M+Na-2H]- 219.10027 146.2
[M]+ 198.12505 142.1
[M]- 198.12615 142.1
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

patents stripe