CID 16727906

3-oxo-5-[4-(4-propylcyclohexyl)anilino]isothiazole-4-carbonitrile

Structural Information

Molecular Formula
C19H23N3OS
SMILES
CCCC1CCC(CC1)C2=CC=C(C=C2)NC3=C(C(=O)NS3)C#N
InChI
InChI=1S/C19H23N3OS/c1-2-3-13-4-6-14(7-5-13)15-8-10-16(11-9-15)21-19-17(12-20)18(23)22-24-19/h8-11,13-14,21H,2-7H2,1H3,(H,22,23)
InChIKey
MHOHBGMGYMSUQI-UHFFFAOYSA-N
Compound name
3-oxo-5-[4-(4-propylcyclohexyl)anilino]-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.1562 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.16348 186.1
[M+Na]+ 364.14542 194.7
[M-H]- 340.14892 191.5
[M+NH4]+ 359.19002 198.3
[M+K]+ 380.11936 186.3
[M+H-H2O]+ 324.15346 171.5
[M+HCOO]- 386.15440 197.2
[M+CH3COO]- 400.17005 193.9
[M+Na-2H]- 362.13087 183.1
[M]+ 341.15565 178.7
[M]- 341.15675 178.7
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.