CID 2726560

Maybridge1_006295

Structural Information

Molecular Formula
C13H13N3OS
SMILES
CC(C)C1=CC=C(C=C1)NC2=C(C(=O)NS2)C#N
InChI
InChI=1S/C13H13N3OS/c1-8(2)9-3-5-10(6-4-9)15-13-11(7-14)12(17)16-18-13/h3-6,8,15H,1-2H3,(H,16,17)
InChIKey
UOSOWCFVNSEHJO-UHFFFAOYSA-N
Compound name
3-oxo-5-(4-propan-2-ylanilino)-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

259.07794 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.085216 165.4
[M+Na]+ 282.067158 176.2
[M-H]- 258.070664 169.5
[M+NH4]+ 277.111763 180.8
[M+K]+ 298.041098 170.5
[M+H-H2O]+ 242.075200 151.7
[M+HCOO]- 304.076141 179.7
[M+CH3COO]- 318.091791 205.2
[M+Na-2H]- 280.052606 164.7
[M]+ 259.07739142 161.1
[M]- 259.07848858 161.1
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