CID 9579256

Chembl110389

Structural Information

Molecular Formula
C21H27ClN4O2
SMILES
CC/C(=N\OC)/C1=CC=C(C=C1)OCCC2CCN(CC2)C3=NN=C(C=C3)Cl
InChI
InChI=1S/C21H27ClN4O2/c1-3-19(25-27-2)17-4-6-18(7-5-17)28-15-12-16-10-13-26(14-11-16)21-9-8-20(22)23-24-21/h4-9,16H,3,10-15H2,1-2H3/b25-19+
InChIKey
WJKKTHXNOMYZNN-NCELDCMTSA-N
Compound name
(E)-1-[4-[2-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]ethoxy]phenyl]-N-methoxypropan-1-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

402.18225 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.18953 197.8
[M+Na]+ 425.17147 202.2
[M-H]- 401.17497 202.9
[M+NH4]+ 420.21607 204.9
[M+K]+ 441.14541 196.3
[M+H-H2O]+ 385.17951 185.0
[M+HCOO]- 447.18045 209.9
[M+CH3COO]- 461.19610 225.6
[M+Na-2H]- 423.15692 198.8
[M]+ 402.18170 199.5
[M]- 402.18280 199.5
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.