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]+ 211.11896 139.0
[M+Na]+ 233.10090 147.7
[M-H]- 209.10440 137.5
[M+NH4]+ 228.14550 153.4
[M+K]+ 249.07484 147.1
[M+H-H2O]+ 193.10894 123.4
[M+HCOO]- 255.10988 156.1
[M+CH3COO]- 269.12553 198.5
[M+Na-2H]- 231.08635 143.0
[M]+ 210.11113 137.8
[M]- 210.11223 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.