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

8
Patents

185.11642 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.12370 140.4
[M+Na]+ 208.10564 148.7
[M-H]- 184.10914 140.0
[M+NH4]+ 203.15024 158.1
[M+K]+ 224.07958 148.6
[M+H-H2O]+ 168.11368 132.3
[M+HCOO]- 230.11462 161.5
[M+CH3COO]- 244.13027 182.6
[M+Na-2H]- 206.09109 144.7
[M]+ 185.11587 144.8
[M]- 185.11697 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