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]+ 227.15025 154.0
[M+Na]+ 249.13219 160.0
[M-H]- 225.13569 151.9
[M+NH4]+ 244.17679 168.7
[M+K]+ 265.10613 158.5
[M+H-H2O]+ 209.14023 145.8
[M+HCOO]- 271.14117 171.7
[M+CH3COO]- 285.15682 190.6
[M+Na-2H]- 247.11764 153.9
[M]+ 226.14242 153.5
[M]- 226.14352 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.