CID 135742573

879635-12-8

Structural Information

Molecular Formula
C4H8N4O
SMILES
CC(C1=NNC(=O)N1)N
InChI
InChI=1S/C4H8N4O/c1-2(5)3-6-4(9)8-7-3/h2H,5H2,1H3,(H2,6,7,8,9)
InChIKey
PBKRNEMONDWDIV-UHFFFAOYSA-N
Compound name
3-(1-aminoethyl)-1,4-dihydro-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

128.06981 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.07709 124.9
[M+Na]+ 151.05903 133.6
[M-H]- 127.06253 122.1
[M+NH4]+ 146.10363 142.9
[M+K]+ 167.03297 131.0
[M+H-H2O]+ 111.06707 117.8
[M+HCOO]- 173.06801 144.7
[M+CH3COO]- 187.08366 166.9
[M+Na-2H]- 149.04448 129.6
[M]+ 128.06926 120.2
[M]- 128.07036 120.2
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.