CID 31535922

3-(4-(1,3-benzothiazol-2-yl)piperidin-1-yl)-5,6-dimethylpyridazine-4-carbonitrile

Structural Information

Molecular Formula
C19H19N5S
SMILES
CC1=C(N=NC(=C1C#N)N2CCC(CC2)C3=NC4=CC=CC=C4S3)C
InChI
InChI=1S/C19H19N5S/c1-12-13(2)22-23-18(15(12)11-20)24-9-7-14(8-10-24)19-21-16-5-3-4-6-17(16)25-19/h3-6,14H,7-10H2,1-2H3
InChIKey
FHFCIZGTWJDIHP-UHFFFAOYSA-N
Compound name
3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.1361 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.14338 183.8
[M+Na]+ 372.12532 196.0
[M-H]- 348.12882 187.2
[M+NH4]+ 367.16992 193.6
[M+K]+ 388.09926 186.6
[M+H-H2O]+ 332.13336 166.9
[M+HCOO]- 394.13430 192.1
[M+CH3COO]- 408.14995 191.7
[M+Na-2H]- 370.11077 182.7
[M]+ 349.13555 179.3
[M]- 349.13665 179.3
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

No patent data available for this compound.