CID 63382294

1339073-44-7

Structural Information

Molecular Formula
C9H15N3O3
SMILES
CCOC(=O)C1=NN(C(=N1)C(C)(C)O)C
InChI
InChI=1S/C9H15N3O3/c1-5-15-7(13)6-10-8(9(2,3)14)12(4)11-6/h14H,5H2,1-4H3
InChIKey
MCKLUZIYZRVPLJ-UHFFFAOYSA-N
Compound name
ethyl 5-(2-hydroxypropan-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.11134 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.11862 148.0
[M+Na]+ 236.10056 157.1
[M-H]- 212.10406 147.0
[M+NH4]+ 231.14516 164.3
[M+K]+ 252.07450 156.1
[M+H-H2O]+ 196.10860 141.2
[M+HCOO]- 258.10954 166.1
[M+CH3COO]- 272.12519 185.1
[M+Na-2H]- 234.08601 151.5
[M]+ 213.11079 151.4
[M]- 213.11189 151.4
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.