CID 21885360

3-(aminomethyl)cyclohexanecarboxylic acid

Structural Information

Molecular Formula
C8H15NO2
SMILES
C1CC(CC(C1)C(=O)O)CN
InChI
InChI=1S/C8H15NO2/c9-5-6-2-1-3-7(4-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)
InChIKey
LYRQHZCLXXBANV-UHFFFAOYSA-N
Compound name
3-(aminomethyl)cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

118
Patents

157.11028 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.117556 135.0
[M+Na]+ 180.099498 139.4
[M-H]- 156.103004 136.0
[M+NH4]+ 175.144103 154.5
[M+K]+ 196.073438 137.9
[M+H-H2O]+ 140.107540 129.6
[M+HCOO]- 202.108481 154.0
[M+CH3COO]- 216.124131 176.2
[M+Na-2H]- 178.084946 137.5
[M]+ 157.10973142 128.5
[M]- 157.11082858 128.5
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