CID 104915621

2639391-59-4

Structural Information

Molecular Formula
C8H14N4O2
SMILES
CC[C@@H](C1=NC(=NN1)C(=O)OCC)N
InChI
InChI=1S/C8H14N4O2/c1-3-5(9)6-10-7(12-11-6)8(13)14-4-2/h5H,3-4,9H2,1-2H3,(H,10,11,12)/t5-/m0/s1
InChIKey
OGQIRGHBCVSXHB-YFKPBYRVSA-N
Compound name
ethyl 5-[(1S)-1-aminopropyl]-1H-1,2,4-triazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.11168 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.118956 144.8
[M+Na]+ 221.100898 151.9
[M-H]- 197.104404 142.9
[M+NH4]+ 216.145503 160.6
[M+K]+ 237.074838 150.3
[M+H-H2O]+ 181.108940 136.7
[M+HCOO]- 243.109881 164.1
[M+CH3COO]- 257.125531 183.7
[M+Na-2H]- 219.086346 146.8
[M]+ 198.11113142 144.1
[M]- 198.11222858 144.1
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.