CID 185909

58160-95-5

Structural Information

Molecular Formula
C5H7NO2
SMILES
C#CCNCC(=O)O
InChI
InChI=1S/C5H7NO2/c1-2-3-6-4-5(7)8/h1,6H,3-4H2,(H,7,8)
InChIKey
XSJLQGMTIHCDSS-UHFFFAOYSA-N
Compound name
2-(prop-2-ynylamino)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

95
References

7160
Patents

113.047676 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.05495 122.3
[M+Na]+ 136.03689 131.0
[M-H]- 112.04040 120.9
[M+NH4]+ 131.08150 141.6
[M+K]+ 152.01083 129.9
[M+H-H2O]+ 96.044936 111.9
[M+HCOO]- 158.04588 140.0
[M+CH3COO]- 172.06153 177.9
[M+Na-2H]- 134.02234 127.6
[M]+ 113.04713 116.2
[M]- 113.04822 116.2
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