CID 51051673

2-(4-hydroxy-4-methylcyclohexyl)acetic acid

Structural Information

Molecular Formula
C9H16O3
SMILES
CC1(CCC(CC1)CC(=O)O)O
InChI
InChI=1S/C9H16O3/c1-9(12)4-2-7(3-5-9)6-8(10)11/h7,12H,2-6H2,1H3,(H,10,11)
InChIKey
PTSYOPJNBMGCPE-UHFFFAOYSA-N
Compound name
2-(4-hydroxy-4-methylcyclohexyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

172.10994 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.11722 138.4
[M+Na]+ 195.09916 143.7
[M-H]- 171.10266 138.8
[M+NH4]+ 190.14376 159.2
[M+K]+ 211.07310 142.3
[M+H-H2O]+ 155.10720 134.4
[M+HCOO]- 217.10814 155.4
[M+CH3COO]- 231.12379 174.0
[M+Na-2H]- 193.08461 141.9
[M]+ 172.10939 134.0
[M]- 172.11049 134.0
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