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
1
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]+ 156.07675 130.6
[M+Na]+ 178.05869 139.3
[M-H]- 154.06219 130.3
[M+NH4]+ 173.10329 149.2
[M+K]+ 194.03263 139.1
[M+H-H2O]+ 138.06673 122.7
[M+HCOO]- 200.06767 152.6
[M+CH3COO]- 214.08332 174.0
[M+Na-2H]- 176.04414 136.7
[M]+ 155.06892 133.1
[M]- 155.07002 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

No literature data available for this compound.

Patent stripe

patents stripe