CID 388866

Nsc684059

Structural Information

Molecular Formula
C7H8N4O
SMILES
CC1=NNC(=O)N1N2C=CC=C2
InChI
InChI=1S/C7H8N4O/c1-6-8-9-7(12)11(6)10-4-2-3-5-10/h2-5H,1H3,(H,9,12)
InChIKey
AZLGNODBUCBVHL-UHFFFAOYSA-N
Compound name
3-methyl-4-pyrrol-1-yl-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

164.06981 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.077086 130.3
[M+Na]+ 187.059028 142.4
[M-H]- 163.062534 132.0
[M+NH4]+ 182.103633 148.7
[M+K]+ 203.032968 139.3
[M+H-H2O]+ 147.067070 122.0
[M+HCOO]- 209.068011 153.5
[M+CH3COO]- 223.083661 144.4
[M+Na-2H]- 185.044476 135.4
[M]+ 164.06926142 131.6
[M]- 164.07035858 131.6
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.