CID 135395089

2022606-10-4

Structural Information

Molecular Formula
C9H15N3O2
SMILES
CCOC(=O)CCC1=NN=C(N1C)C
InChI
InChI=1S/C9H15N3O2/c1-4-14-9(13)6-5-8-11-10-7(2)12(8)3/h4-6H2,1-3H3
InChIKey
KQNSIHMFCQSFRG-UHFFFAOYSA-N
Compound name
ethyl 3-(4,5-dimethyl-1,2,4-triazol-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

197.11642 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.12370 144.9
[M+Na]+ 220.10564 155.6
[M+NH4]+ 215.15024 150.7
[M+K]+ 236.07958 152.7
[M-H]- 196.10914 143.3
[M+Na-2H]- 218.09109 148.4
[M]+ 197.11587 145.6
[M]- 197.11697 145.6
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.