CID 16727874

Schembl2439368

Structural Information

Molecular Formula
C16H19N3OS
SMILES
CC(C)C1=C(C(=CC=C1)C(C)C)NC2=C(C(=O)NS2)C#N
InChI
InChI=1S/C16H19N3OS/c1-9(2)11-6-5-7-12(10(3)4)14(11)18-16-13(8-17)15(20)19-21-16/h5-7,9-10,18H,1-4H3,(H,19,20)
InChIKey
IRBUEZYAMUVDIZ-UHFFFAOYSA-N
Compound name
5-[2,6-di(propan-2-yl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

301.12488 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.13216 177.9
[M+Na]+ 324.11410 187.7
[M-H]- 300.11760 181.9
[M+NH4]+ 319.15870 191.8
[M+K]+ 340.08804 182.1
[M+H-H2O]+ 284.12214 164.1
[M+HCOO]- 346.12308 190.2
[M+CH3COO]- 360.13873 215.2
[M+Na-2H]- 322.09955 174.2
[M]+ 301.12433 174.2
[M]- 301.12543 174.2
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