CID 5468877

Nsc678398

Structural Information

Molecular Formula
C5H8N4O
SMILES
C/C=N/N1C(=NNC1=O)C
InChI
InChI=1S/C5H8N4O/c1-3-6-9-4(2)7-8-5(9)10/h3H,1-2H3,(H,8,10)/b6-3+
InChIKey
WQMQTCYNLRUNLP-ZZXKWVIFSA-N
Compound name
4-[(E)-ethylideneamino]-3-methyl-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

140.06981 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.07709 126.2
[M+Na]+ 163.05903 136.9
[M-H]- 139.06253 126.7
[M+NH4]+ 158.10363 145.8
[M+K]+ 179.03297 135.1
[M+H-H2O]+ 123.06707 118.8
[M+HCOO]- 185.06801 150.5
[M+CH3COO]- 199.08366 174.3
[M+Na-2H]- 161.04448 132.9
[M]+ 140.06926 126.8
[M]- 140.07036 126.8
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.