CID 16727912

Chembl214349

Structural Information

Molecular Formula
C12H11N3O2S
SMILES
C1=CC(=CC=C1CCNC2=C(C(=O)NS2)C#N)O
InChI
InChI=1S/C12H11N3O2S/c13-7-10-11(17)15-18-12(10)14-6-5-8-1-3-9(16)4-2-8/h1-4,14,16H,5-6H2,(H,15,17)
InChIKey
SKYUFTPOUPLUMH-UHFFFAOYSA-N
Compound name
5-[2-(4-hydroxyphenyl)ethylamino]-3-oxo-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

261.0572 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.06448 163.3
[M+Na]+ 284.04642 174.1
[M-H]- 260.04992 166.2
[M+NH4]+ 279.09102 177.9
[M+K]+ 300.02036 168.1
[M+H-H2O]+ 244.05446 149.9
[M+HCOO]- 306.05540 177.7
[M+CH3COO]- 320.07105 201.6
[M+Na-2H]- 282.03187 163.9
[M]+ 261.05665 158.8
[M]- 261.05775 158.8
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.