CID 9579252

Bta-188

Structural Information

Molecular Formula
C21H28N4O2
SMILES
CCO/N=C/C1=CC=C(C=C1)OCCC2CCN(CC2)C3=NN=C(C=C3)C
InChI
InChI=1S/C21H28N4O2/c1-3-27-22-16-19-5-7-20(8-6-19)26-15-12-18-10-13-25(14-11-18)21-9-4-17(2)23-24-21/h4-9,16,18H,3,10-15H2,1-2H3/b22-16+
InChIKey
LNKHWGSSSPTTHB-CJLVFECKSA-N
Compound name
(E)-N-ethoxy-1-[4-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]phenyl]methanimine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

8
Patents

368.22122 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.22850 192.2
[M+Na]+ 391.21044 196.2
[M-H]- 367.21394 197.5
[M+NH4]+ 386.25504 200.0
[M+K]+ 407.18438 191.2
[M+H-H2O]+ 351.21848 179.0
[M+HCOO]- 413.21942 210.0
[M+CH3COO]- 427.23507 221.3
[M+Na-2H]- 389.19589 194.8
[M]+ 368.22067 192.2
[M]- 368.22177 192.2
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

patents stripe