CID 95194

1-aminocyclooctanecarboxylic acid

Structural Information

Molecular Formula
C9H17NO2
SMILES
C1CCCC(CCC1)(C(=O)O)N
InChI
InChI=1S/C9H17NO2/c10-9(8(11)12)6-4-2-1-3-5-7-9/h1-7,10H2,(H,11,12)
InChIKey
PJSQECUPWDUIBT-UHFFFAOYSA-N
Compound name
1-aminocyclooctane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1319
Patents

171.12593 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.133206 150.2
[M+Na]+ 194.115148 153.9
[M-H]- 170.118654 151.0
[M+NH4]+ 189.159753 159.6
[M+K]+ 210.089088 154.4
[M+H-H2O]+ 154.123190 147.1
[M+HCOO]- 216.124131 158.4
[M+CH3COO]- 230.139781 219.7
[M+Na-2H]- 192.100596 149.9
[M]+ 171.12538142 147.0
[M]- 171.12647858 147.0
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