CID 21905790

U7xuy5k4at

Structural Information

Molecular Formula
C22H18Cl2N6O
SMILES
C1CN(CCC1=NO)C2=NC=NC3=C2N=C(N3C4=CC=C(C=C4)Cl)C5=CC=CC=C5Cl
InChI
InChI=1S/C22H18Cl2N6O/c23-14-5-7-16(8-6-14)30-20(17-3-1-2-4-18(17)24)27-19-21(25-13-26-22(19)30)29-11-9-15(28-31)10-12-29/h1-8,13,31H,9-12H2
InChIKey
CCKTXQQCVIWQEZ-UHFFFAOYSA-N
Compound name
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-ylidene]hydroxylamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

452.09192 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.09920 206.2
[M+Na]+ 475.08114 216.2
[M-H]- 451.08464 212.2
[M+NH4]+ 470.12574 211.3
[M+K]+ 491.05508 206.3
[M+H-H2O]+ 435.08918 191.7
[M+HCOO]- 497.09012 212.0
[M+CH3COO]- 511.10577 213.1
[M+Na-2H]- 473.06659 206.9
[M]+ 452.09137 207.4
[M]- 452.09247 207.4
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.