CID 550925

3273-14-1

Structural Information

Molecular Formula
C4H7N3O
SMILES
C1=NN(C=N1)CCO
InChI
InChI=1S/C4H7N3O/c8-2-1-7-4-5-3-6-7/h3-4,8H,1-2H2
InChIKey
CLVALLQETQTQMV-UHFFFAOYSA-N
Compound name
2-(1,2,4-triazol-1-yl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

820
Patents

113.058914 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.066190 120.0
[M+Na]+ 136.048132 129.0
[M-H]- 112.051638 118.3
[M+NH4]+ 131.092737 139.7
[M+K]+ 152.022072 128.1
[M+H-H2O]+ 96.056174 112.6
[M+HCOO]- 158.057115 141.6
[M+CH3COO]- 172.072765 164.0
[M+Na-2H]- 134.033580 127.7
[M]+ 113.05836542 119.8
[M]- 113.05946258 119.8
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