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]+ 260.08522 165.4
[M+Na]+ 282.06716 176.2
[M-H]- 258.07066 169.5
[M+NH4]+ 277.11176 180.8
[M+K]+ 298.04110 170.5
[M+H-H2O]+ 242.07520 151.7
[M+HCOO]- 304.07614 179.7
[M+CH3COO]- 318.09179 205.2
[M+Na-2H]- 280.05261 164.7
[M]+ 259.07739 161.1
[M]- 259.07849 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