CID 71671555

3-methyl-4-(3-nitrophenyl)-4,5-dihydro-1h-1,2,4-triazol-5-one

Structural Information

Molecular Formula
C9H8N4O3
SMILES
CC1=NNC(=O)N1C2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C9H8N4O3/c1-6-10-11-9(14)12(6)7-3-2-4-8(5-7)13(15)16/h2-5H,1H3,(H,11,14)
InChIKey
IKCAIMXHAJUZKD-UHFFFAOYSA-N
Compound name
3-methyl-4-(3-nitrophenyl)-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.05965 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.06693 143.2
[M+Na]+ 243.04887 152.7
[M-H]- 219.05237 146.1
[M+NH4]+ 238.09347 158.0
[M+K]+ 259.02281 145.0
[M+H-H2O]+ 203.05691 139.5
[M+HCOO]- 265.05785 166.0
[M+CH3COO]- 279.07350 178.4
[M+Na-2H]- 241.03432 150.8
[M]+ 220.05910 141.3
[M]- 220.06020 141.3
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.