CID 155978188

Ethyl 3-[(1s)-1-aminopropyl]-1-methyl-1h-1,2,4-triazole-5-carboxylate hydrochloride

Structural Information

Molecular Formula
C9H16N4O2
SMILES
CC[C@@H](C1=NN(C(=N1)C(=O)OCC)C)N
InChI
InChI=1S/C9H16N4O2/c1-4-6(10)7-11-8(13(3)12-7)9(14)15-5-2/h6H,4-5,10H2,1-3H3/t6-/m0/s1
InChIKey
XEDNVSYQXIWSFQ-LURJTMIESA-N
Compound name
ethyl 5-[(1S)-1-aminopropyl]-2-methyl-1,2,4-triazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.12732 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.13460 148.6
[M+Na]+ 235.11654 156.7
[M-H]- 211.12004 148.3
[M+NH4]+ 230.16114 164.9
[M+K]+ 251.09048 155.7
[M+H-H2O]+ 195.12458 140.5
[M+HCOO]- 257.12552 169.1
[M+CH3COO]- 271.14117 190.4
[M+Na-2H]- 233.10199 149.9
[M]+ 212.12677 150.6
[M]- 212.12787 150.6
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.