CID 5665

Vigabatrin

Structural Information

Molecular Formula
C6H11NO2
SMILES
C=CC(CCC(=O)O)N
InChI
InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9)
InChIKey
PJDFLNIOAUIZSL-UHFFFAOYSA-N
Compound name
4-aminohex-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

2171
References

14854
Patents

129.07898 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 130.086256 128.2
[M+Na]+ 152.068198 134.3
[M-H]- 128.071704 126.6
[M+NH4]+ 147.112803 148.9
[M+K]+ 168.042138 133.3
[M+H-H2O]+ 112.076240 123.6
[M+HCOO]- 174.077181 149.7
[M+CH3COO]- 188.092831 172.5
[M+Na-2H]- 150.053646 131.3
[M]+ 129.07843142 125.9
[M]- 129.07952858 125.9
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