CID 54593086

2-(1-hydroxycycloheptyl)acetic acid

Structural Information

Molecular Formula
C9H16O3
SMILES
C1CCCC(CC1)(CC(=O)O)O
InChI
InChI=1S/C9H16O3/c10-8(11)7-9(12)5-3-1-2-4-6-9/h12H,1-7H2,(H,10,11)
InChIKey
BUWXYMMPKVJGKZ-UHFFFAOYSA-N
Compound name
2-(1-hydroxycycloheptyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

172.10994 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.117216 134.0
[M+Na]+ 195.099158 136.3
[M-H]- 171.102664 135.2
[M+NH4]+ 190.143763 152.9
[M+K]+ 211.073098 139.1
[M+H-H2O]+ 155.107200 130.0
[M+HCOO]- 217.108141 150.3
[M+CH3COO]- 231.123791 175.1
[M+Na-2H]- 193.084606 137.9
[M]+ 172.10939142 126.1
[M]- 172.11048858 126.1
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