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

13
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

literature stripe

Patent stripe

patents stripe