CID 87131303

2-[(but-3-yn-2-yl)amino]acetic acid hydrochloride

Structural Information

Molecular Formula
C6H9NO2
SMILES
CC(C#C)NCC(=O)O
InChI
InChI=1S/C6H9NO2/c1-3-5(2)7-4-6(8)9/h1,5,7H,4H2,2H3,(H,8,9)
InChIKey
CFDMCDMJELNAKK-UHFFFAOYSA-N
Compound name
2-(but-3-yn-2-ylamino)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

136
Patents

127.06333 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.070606 127.6
[M+Na]+ 150.052548 135.7
[M-H]- 126.056054 126.1
[M+NH4]+ 145.097153 146.3
[M+K]+ 166.026488 134.8
[M+H-H2O]+ 110.060590 117.0
[M+HCOO]- 172.061531 144.1
[M+CH3COO]- 186.077181 181.5
[M+Na-2H]- 148.037996 131.1
[M]+ 127.06278142 121.2
[M]- 127.06387858 121.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe