CID 54316892

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

Structural Information

Molecular Formula
C7H13N3O2
SMILES
CCOC(C1=NC=NN1)OCC
InChI
InChI=1S/C7H13N3O2/c1-3-11-7(12-4-2)6-8-5-9-10-6/h5,7H,3-4H2,1-2H3,(H,8,9,10)
InChIKey
SOVTYEAZFLNKPG-UHFFFAOYSA-N
Compound name
5-(diethoxymethyl)-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

171.10077 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.10805 136.7
[M+Na]+ 194.08999 144.1
[M-H]- 170.09349 134.8
[M+NH4]+ 189.13459 154.0
[M+K]+ 210.06393 143.3
[M+H-H2O]+ 154.09803 128.7
[M+HCOO]- 216.09897 156.7
[M+CH3COO]- 230.11462 175.9
[M+Na-2H]- 192.07544 141.8
[M]+ 171.10022 138.5
[M]- 171.10132 138.5
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