CID 9579257

Chembl108946

Structural Information

Molecular Formula
C21H27ClN4O2
SMILES
CCCO/N=C/C1=CC=C(C=C1)OCCC2CCN(CC2)C3=NN=C(C=C3)Cl
InChI
InChI=1S/C21H27ClN4O2/c1-2-14-28-23-16-18-3-5-19(6-4-18)27-15-11-17-9-12-26(13-10-17)21-8-7-20(22)24-25-21/h3-8,16-17H,2,9-15H2,1H3/b23-16+
InChIKey
PMHCUBJNZXRQKA-XQNSMLJCSA-N
Compound name
(E)-1-[4-[2-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]ethoxy]phenyl]-N-propoxymethanimine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

402.18225 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.18953 198.0
[M+Na]+ 425.17147 202.7
[M-H]- 401.17497 203.0
[M+NH4]+ 420.21607 205.2
[M+K]+ 441.14541 196.3
[M+H-H2O]+ 385.17951 184.9
[M+HCOO]- 447.18045 211.1
[M+CH3COO]- 461.19610 224.8
[M+Na-2H]- 423.15692 200.0
[M]+ 402.18170 200.2
[M]- 402.18280 200.2
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.