CID 66288619

Ethyl 3-(1-amino-3-methylbutyl)-1h-1,2,4-triazole-5-carboxylate

Structural Information

Molecular Formula
C10H18N4O2
SMILES
CCOC(=O)C1=NNC(=N1)C(CC(C)C)N
InChI
InChI=1S/C10H18N4O2/c1-4-16-10(15)9-12-8(13-14-9)7(11)5-6(2)3/h6-7H,4-5,11H2,1-3H3,(H,12,13,14)
InChIKey
NEGRNXARMXLAPK-UHFFFAOYSA-N
Compound name
ethyl 5-(1-amino-3-methylbutyl)-1H-1,2,4-triazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.14297 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.150246 154.0
[M+Na]+ 249.132188 160.0
[M-H]- 225.135694 151.9
[M+NH4]+ 244.176793 168.7
[M+K]+ 265.106128 158.5
[M+H-H2O]+ 209.140230 145.8
[M+HCOO]- 271.141171 171.7
[M+CH3COO]- 285.156821 190.6
[M+Na-2H]- 247.117636 153.9
[M]+ 226.14242142 153.5
[M]- 226.14351858 153.5
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

No patent data available for this compound.