CID 394795

Nsc698582

Structural Information

Molecular Formula
C28H18ClN3
SMILES
C1=CC=C(C=C1)C2=C3C(=NN(C3=NC4=C2C=C(C=C4)Cl)C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C28H18ClN3/c29-21-16-17-24-23(18-21)25(19-10-4-1-5-11-19)26-27(20-12-6-2-7-13-20)31-32(28(26)30-24)22-14-8-3-9-15-22/h1-18H
InChIKey
PWFXHROTSVMRFD-UHFFFAOYSA-N
Compound name
6-chloro-1,3,4-triphenylpyrazolo[3,4-b]quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

431.11893 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.12621 207.8
[M+Na]+ 454.10815 219.1
[M-H]- 430.11165 218.2
[M+NH4]+ 449.15275 216.9
[M+K]+ 470.08209 207.7
[M+H-H2O]+ 414.11619 193.8
[M+HCOO]- 476.11713 221.7
[M+CH3COO]- 490.13278 216.7
[M+Na-2H]- 452.09360 211.3
[M]+ 431.11838 210.8
[M]- 431.11948 210.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.