CID 248153

2-(1-hydroxycyclohexyl)acetic acid

Structural Information

Molecular Formula
C8H14O3
SMILES
C1CCC(CC1)(CC(=O)O)O
InChI
InChI=1S/C8H14O3/c9-7(10)6-8(11)4-2-1-3-5-8/h11H,1-6H2,(H,9,10)
InChIKey
AADJJWDBCQRALD-UHFFFAOYSA-N
Compound name
2-(1-hydroxycyclohexyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

213
Patents

158.0943 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.10158 135.0
[M+Na]+ 181.08352 139.7
[M-H]- 157.08702 135.2
[M+NH4]+ 176.12812 156.0
[M+K]+ 197.05746 138.5
[M+H-H2O]+ 141.09156 130.8
[M+HCOO]- 203.09250 152.3
[M+CH3COO]- 217.10815 169.8
[M+Na-2H]- 179.06897 139.6
[M]+ 158.09375 129.8
[M]- 158.09485 129.8
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