CID 391621

Nsc691107

Structural Information

Molecular Formula
C8H16N4O
SMILES
CC(C)NC1=NNC(=O)N1C(C)C
InChI
InChI=1S/C8H16N4O/c1-5(2)9-7-10-11-8(13)12(7)6(3)4/h5-6H,1-4H3,(H,9,10)(H,11,13)
InChIKey
GHWBEQHKDWCYSR-UHFFFAOYSA-N
Compound name
4-propan-2-yl-3-(propan-2-ylamino)-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

184.13242 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.13970 142.1
[M+Na]+ 207.12164 150.2
[M-H]- 183.12514 141.0
[M+NH4]+ 202.16624 159.1
[M+K]+ 223.09558 148.3
[M+H-H2O]+ 167.12968 134.5
[M+HCOO]- 229.13062 161.7
[M+CH3COO]- 243.14627 184.2
[M+Na-2H]- 205.10709 144.4
[M]+ 184.13187 141.5
[M]- 184.13297 141.5
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.