CID 459490

3-phenyl-1-(1h-tetrazol-5-yl)-5-pyrazolol

Structural Information

Molecular Formula
C10H8N6O
SMILES
C1=CC=C(C=C1)C2=CC(=O)N(N2)C3=NNN=N3
InChI
InChI=1S/C10H8N6O/c17-9-6-8(7-4-2-1-3-5-7)13-16(9)10-11-14-15-12-10/h1-6,13H,(H,11,12,14,15)
InChIKey
NMQHZYNUSBJIHU-UHFFFAOYSA-N
Compound name
5-phenyl-2-(2H-tetrazol-5-yl)-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.07596 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.08324 146.9
[M+Na]+ 251.06518 158.5
[M-H]- 227.06868 148.2
[M+NH4]+ 246.10978 158.7
[M+K]+ 267.03912 152.4
[M+H-H2O]+ 211.07322 136.5
[M+HCOO]- 273.07416 166.1
[M+CH3COO]- 287.08981 158.5
[M+Na-2H]- 249.05063 151.8
[M]+ 228.07541 146.0
[M]- 228.07651 146.0
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.