CID 9794485

Atagabalin

Structural Information

Molecular Formula
C10H19NO2
SMILES
C[C@H]1CC(C[C@@H]1C)(CC(=O)O)CN
InChI
InChI=1S/C10H19NO2/c1-7-3-10(6-11,4-8(7)2)5-9(12)13/h7-8H,3-6,11H2,1-2H3,(H,12,13)/t7-,8-/m0/s1
InChIKey
IUVMAUQEZFTTFB-YUMQZZPRSA-N
Compound name
2-[(3S,4S)-1-(aminomethyl)-3,4-dimethylcyclopentyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

1335
Patents

185.14159 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.14887 143.2
[M+Na]+ 208.13081 150.5
[M+NH4]+ 203.17541 151.6
[M+K]+ 224.10475 146.3
[M-H]- 184.13431 143.3
[M+Na-2H]- 206.11626 146.3
[M]+ 185.14104 143.9
[M]- 185.14214 143.9
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