CID 86690103

2-methyl-2-(4-oxocyclohexyl)propanoic acid

Structural Information

Molecular Formula
C10H16O3
SMILES
CC(C)(C1CCC(=O)CC1)C(=O)O
InChI
InChI=1S/C10H16O3/c1-10(2,9(12)13)7-3-5-8(11)6-4-7/h7H,3-6H2,1-2H3,(H,12,13)
InChIKey
TWWLPZJSEVDUQX-UHFFFAOYSA-N
Compound name
2-methyl-2-(4-oxocyclohexyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

33
Patents

184.10994 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.11722 139.9
[M+Na]+ 207.09916 145.0
[M-H]- 183.10266 141.6
[M+NH4]+ 202.14376 159.0
[M+K]+ 223.07310 144.0
[M+H-H2O]+ 167.10720 135.3
[M+HCOO]- 229.10814 156.8
[M+CH3COO]- 243.12379 179.5
[M+Na-2H]- 205.08461 143.2
[M]+ 184.10939 136.3
[M]- 184.11049 136.3
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