CID 3080233

127718-44-9

Structural Information

Molecular Formula
C25H24ClN6O
SMILES
C1CN(CCN1CC(=O)N2N=C(N=[N+]2C3=CC=CC=C3Cl)C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C25H24ClN6O/c26-22-13-7-8-14-23(22)31-27-25(20-9-3-1-4-10-20)28-32(31)24(33)19-29-15-17-30(18-16-29)21-11-5-2-6-12-21/h1-14H,15-19H2/q+1
InChIKey
DBFOAONXRRTAKN-UHFFFAOYSA-N
Compound name
1-[3-(2-chlorophenyl)-5-phenyltetrazol-3-ium-2-yl]-2-(4-phenylpiperazin-1-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.17 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.17728 214.1
[M+Na]+ 482.15922 219.2
[M-H]- 458.16272 220.7
[M+NH4]+ 477.20382 214.6
[M+K]+ 498.13316 204.4
[M+H-H2O]+ 442.16726 199.8
[M+HCOO]- 504.16820 220.0
[M+CH3COO]- 518.18385 218.7
[M+Na-2H]- 480.14467 214.7
[M]+ 459.16945 210.2
[M]- 459.17055 210.2
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.