CID 20577141

3-(diethoxymethyl)-4-methyl-4h-1,2,4-triazole

Structural Information

Molecular Formula
C8H15N3O2
SMILES
CCOC(C1=NN=CN1C)OCC
InChI
InChI=1S/C8H15N3O2/c1-4-12-8(13-5-2)7-10-9-6-11(7)3/h6,8H,4-5H2,1-3H3
InChIKey
OINIAPWUEZVGMF-UHFFFAOYSA-N
Compound name
3-(diethoxymethyl)-4-methyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

185.11642 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.123696 140.4
[M+Na]+ 208.105638 148.7
[M-H]- 184.109144 140.0
[M+NH4]+ 203.150243 158.1
[M+K]+ 224.079578 148.6
[M+H-H2O]+ 168.113680 132.3
[M+HCOO]- 230.114621 161.5
[M+CH3COO]- 244.130271 182.6
[M+Na-2H]- 206.091086 144.7
[M]+ 185.11587142 144.8
[M]- 185.11696858 144.8
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

patents stripe