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]+ 165.07709 130.3
[M+Na]+ 187.05903 142.4
[M-H]- 163.06253 132.0
[M+NH4]+ 182.10363 148.7
[M+K]+ 203.03297 139.3
[M+H-H2O]+ 147.06707 122.0
[M+HCOO]- 209.06801 153.5
[M+CH3COO]- 223.08366 144.4
[M+Na-2H]- 185.04448 135.4
[M]+ 164.06926 131.6
[M]- 164.07036 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.