CID 63629933

1-(2,2-diethoxyethyl)-1h-1,2,4-triazole-3-carbonitrile

Structural Information

Molecular Formula
C9H14N4O2
SMILES
CCOC(CN1C=NC(=N1)C#N)OCC
InChI
InChI=1S/C9H14N4O2/c1-3-14-9(15-4-2)6-13-7-11-8(5-10)12-13/h7,9H,3-4,6H2,1-2H3
InChIKey
UREHFTDAZBNOHQ-UHFFFAOYSA-N
Compound name
1-(2,2-diethoxyethyl)-1,2,4-triazole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.11168 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.118956 139.0
[M+Na]+ 233.100898 147.7
[M-H]- 209.104404 137.5
[M+NH4]+ 228.145503 153.4
[M+K]+ 249.074838 147.1
[M+H-H2O]+ 193.108940 123.4
[M+HCOO]- 255.109881 156.1
[M+CH3COO]- 269.125531 198.5
[M+Na-2H]- 231.086346 143.0
[M]+ 210.11113142 137.8
[M]- 210.11222858 137.8
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.