CID 13568505

106535-19-7

Structural Information

Molecular Formula
C6H9N3O2
SMILES
COC(=O)CCN1C=NC=N1
InChI
InChI=1S/C6H9N3O2/c1-11-6(10)2-3-9-5-7-4-8-9/h4-5H,2-3H2,1H3
InChIKey
PVTDBXDIDCTVFV-UHFFFAOYSA-N
Compound name
methyl 3-(1,2,4-triazol-1-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2
Patents

155.06947 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.076746 130.6
[M+Na]+ 178.058688 139.3
[M-H]- 154.062194 130.3
[M+NH4]+ 173.103293 149.2
[M+K]+ 194.032628 139.1
[M+H-H2O]+ 138.066730 122.7
[M+HCOO]- 200.067671 152.6
[M+CH3COO]- 214.083321 174.0
[M+Na-2H]- 176.044136 136.7
[M]+ 155.06892142 133.1
[M]- 155.07001858 133.1
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