CID 11820846

Schembl5885056

Structural Information

Molecular Formula
C20H22ClN5O2
SMILES
C1CN(CCC1CCOC2=CC=C(C=C2)/C=N/OCC#N)C3=NN=C(C=C3)Cl
InChI
InChI=1S/C20H22ClN5O2/c21-19-5-6-20(25-24-19)26-11-7-16(8-12-26)9-13-27-18-3-1-17(2-4-18)15-23-28-14-10-22/h1-6,15-16H,7-9,11-14H2/b23-15+
InChIKey
VBTNCFSFPYZYOG-HZHRSRAPSA-N
Compound name
2-[(E)-[4-[2-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]ethoxy]phenyl]methylideneamino]oxyacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

399.1462 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.15348 189.1
[M+Na]+ 422.13542 196.2
[M-H]- 398.13892 191.7
[M+NH4]+ 417.18002 194.9
[M+K]+ 438.10936 188.3
[M+H-H2O]+ 382.14346 169.9
[M+HCOO]- 444.14440 199.3
[M+CH3COO]- 458.16005 230.8
[M+Na-2H]- 420.12087 191.3
[M]+ 399.14565 185.0
[M]- 399.14675 185.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe