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]+ 199.11896 144.8
[M+Na]+ 221.10090 151.9
[M-H]- 197.10440 142.9
[M+NH4]+ 216.14550 160.6
[M+K]+ 237.07484 150.3
[M+H-H2O]+ 181.10894 136.7
[M+HCOO]- 243.10988 164.1
[M+CH3COO]- 257.12553 183.7
[M+Na-2H]- 219.08635 146.8
[M]+ 198.11113 144.1
[M]- 198.11223 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.