CID 393258

Nsc694896

Structural Information

Molecular Formula
C9H11N3O2
SMILES
C#CCNC(CC1=CN=CN1)C(=O)O
InChI
InChI=1S/C9H11N3O2/c1-2-3-11-8(9(13)14)4-7-5-10-6-12-7/h1,5-6,8,11H,3-4H2,(H,10,12)(H,13,14)
InChIKey
SVZLFLOVBBGVRX-UHFFFAOYSA-N
Compound name
3-(1H-imidazol-5-yl)-2-(prop-2-ynylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

193.08513 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.09241 144.0
[M+Na]+ 216.07435 151.1
[M-H]- 192.07785 140.3
[M+NH4]+ 211.11895 158.0
[M+K]+ 232.04829 147.8
[M+H-H2O]+ 176.08239 129.9
[M+HCOO]- 238.08333 157.5
[M+CH3COO]- 252.09898 188.0
[M+Na-2H]- 214.05980 145.6
[M]+ 193.08458 135.7
[M]- 193.08568 135.7
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

No patent data available for this compound.