CID 3452

Gamma-acetylenic gaba

Structural Information

Molecular Formula
C6H9NO2
SMILES
C#CC(CCC(=O)O)N
InChI
InChI=1S/C6H9NO2/c1-2-5(7)3-4-6(8)9/h1,5H,3-4,7H2,(H,8,9)
InChIKey
BJNIHWSOVCDBHS-UHFFFAOYSA-N
Compound name
4-aminohex-5-ynoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

115
References

237
Patents

127.06333 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.070606 128.5
[M+Na]+ 150.052548 136.6
[M-H]- 126.056054 126.5
[M+NH4]+ 145.097153 146.9
[M+K]+ 166.026488 135.3
[M+H-H2O]+ 110.060590 117.9
[M+HCOO]- 172.061531 144.4
[M+CH3COO]- 186.077181 180.9
[M+Na-2H]- 148.037996 131.0
[M]+ 127.06278142 121.1
[M]- 127.06387858 121.1
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