CID 3080231

127718-43-8

Structural Information

Molecular Formula
C25H24ClN6O2
SMILES
C1CN(CCN1CC(=O)N2N=C(N=[N+]2C3=CC=C(C=C3)Cl)C4=CC=CC=C4O)C5=CC=CC=C5
InChI
InChI=1S/C25H23ClN6O2/c26-19-10-12-21(13-11-19)31-27-25(22-8-4-5-9-23(22)33)28-32(31)24(34)18-29-14-16-30(17-15-29)20-6-2-1-3-7-20/h1-13H,14-18H2/p+1
InChIKey
IOZUXBMVABEDKL-UHFFFAOYSA-O
Compound name
1-[3-(4-chlorophenyl)-5-(2-hydroxyphenyl)tetrazol-3-ium-2-yl]-2-(4-phenylpiperazin-1-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.16492 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.17220 216.5
[M+Na]+ 498.15414 221.7
[M-H]- 474.15764 222.4
[M+NH4]+ 493.19874 215.9
[M+K]+ 514.12808 207.0
[M+H-H2O]+ 458.16218 203.0
[M+HCOO]- 520.16312 221.2
[M+CH3COO]- 534.17877 220.7
[M+Na-2H]- 496.13959 216.4
[M]+ 475.16437 212.7
[M]- 475.16547 212.7
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.