CID 6478371

Bta 39

Structural Information

Molecular Formula
C20H25ClN4O2
SMILES
CCO/N=C/C1=CC=C(C=C1)OCCC2CCN(CC2)C3=NN=C(C=C3)Cl
InChI
InChI=1S/C20H25ClN4O2/c1-2-27-22-15-17-3-5-18(6-4-17)26-14-11-16-9-12-25(13-10-16)20-8-7-19(21)23-24-20/h3-8,15-16H,2,9-14H2,1H3/b22-15+
InChIKey
NFINHZVJNWFGCZ-PXLXIMEGSA-N
Compound name
(E)-1-[4-[2-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]ethoxy]phenyl]-N-ethoxymethanimine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

388.1666 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.17388 193.8
[M+Na]+ 411.15582 198.9
[M-H]- 387.15932 198.9
[M+NH4]+ 406.20042 201.6
[M+K]+ 427.12976 192.7
[M+H-H2O]+ 371.16386 180.9
[M+HCOO]- 433.16480 207.2
[M+CH3COO]- 447.18045 221.9
[M+Na-2H]- 409.14127 196.3
[M]+ 388.16605 195.6
[M]- 388.16715 195.6
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