CID 2761701

(3s)-3-amino-5-hexynoic acid

Structural Information

Molecular Formula
C6H9NO2
SMILES
C#CC[C@@H](CC(=O)O)N
InChI
InChI=1S/C6H9NO2/c1-2-3-5(7)4-6(8)9/h1,5H,3-4,7H2,(H,8,9)/t5-/m0/s1
InChIKey
DWFMCQGMVSIJBN-YFKPBYRVSA-N
Compound name
(3S)-3-aminohex-5-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

365
Patents

127.06333 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.07061 128.5
[M+Na]+ 150.05255 136.6
[M-H]- 126.05605 126.5
[M+NH4]+ 145.09715 146.9
[M+K]+ 166.02649 135.3
[M+H-H2O]+ 110.06059 117.9
[M+HCOO]- 172.06153 144.4
[M+CH3COO]- 186.07718 180.9
[M+Na-2H]- 148.03800 131.0
[M]+ 127.06278 121.1
[M]- 127.06388 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