CID 22609943

24463-41-0

Structural Information

Molecular Formula
C8H12O3
SMILES
CC1(CCC(=O)CC1)C(=O)O
InChI
InChI=1S/C8H12O3/c1-8(7(10)11)4-2-6(9)3-5-8/h2-5H2,1H3,(H,10,11)
InChIKey
YRFRXDSPVDAITF-UHFFFAOYSA-N
Compound name
1-methyl-4-oxocyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

151
Patents

156.07864 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.08592 131.3
[M+Na]+ 179.06786 137.7
[M-H]- 155.07136 133.4
[M+NH4]+ 174.11246 153.4
[M+K]+ 195.04180 136.9
[M+H-H2O]+ 139.07590 127.3
[M+HCOO]- 201.07684 150.4
[M+CH3COO]- 215.09249 172.6
[M+Na-2H]- 177.05331 136.0
[M]+ 156.07809 127.7
[M]- 156.07919 127.7
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