CID 16727892

Chembl208778

Structural Information

Molecular Formula
C12H11N3OS
SMILES
CC(C1=CC=CC=C1)NC2=C(C(=O)NS2)C#N
InChI
InChI=1S/C12H11N3OS/c1-8(9-5-3-2-4-6-9)14-12-10(7-13)11(16)15-17-12/h2-6,8,14H,1H3,(H,15,16)
InChIKey
XOUVUIQNOCLCPZ-UHFFFAOYSA-N
Compound name
3-oxo-5-(1-phenylethylamino)-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

245.06229 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.06957 161.6
[M+Na]+ 268.05151 172.0
[M-H]- 244.05501 165.5
[M+NH4]+ 263.09611 177.2
[M+K]+ 284.02545 166.5
[M+H-H2O]+ 228.05955 147.8
[M+HCOO]- 290.06049 176.2
[M+CH3COO]- 304.07614 201.5
[M+Na-2H]- 266.03696 161.9
[M]+ 245.06174 156.6
[M]- 245.06284 156.6
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.