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

18
Patents

172.10994 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.11722 134.0
[M+Na]+ 195.09916 136.3
[M-H]- 171.10266 135.2
[M+NH4]+ 190.14376 152.9
[M+K]+ 211.07310 139.1
[M+H-H2O]+ 155.10720 130.0
[M+HCOO]- 217.10814 150.3
[M+CH3COO]- 231.12379 175.1
[M+Na-2H]- 193.08461 137.9
[M]+ 172.10939 126.1
[M]- 172.11049 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