CID 512984

5-(4-hydroxyphenyl)-3-(methylthio)isothiazole-4-carbonitrile

Structural Information

Molecular Formula
C11H8N2OS2
SMILES
CSC1=NSC(=C1C#N)C2=CC=C(C=C2)O
InChI
InChI=1S/C11H8N2OS2/c1-15-11-9(6-12)10(16-13-11)7-2-4-8(14)5-3-7/h2-5,14H,1H3
InChIKey
WUWSJRWZPIFNAF-UHFFFAOYSA-N
Compound name
5-(4-hydroxyphenyl)-3-methylsulfanyl-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

248.00781 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.01509 159.5
[M+Na]+ 270.99703 172.7
[M-H]- 247.00053 164.5
[M+NH4]+ 266.04163 176.4
[M+K]+ 286.97097 166.9
[M+H-H2O]+ 231.00507 147.3
[M+HCOO]- 293.00601 169.5
[M+CH3COO]- 307.02166 170.6
[M+Na-2H]- 268.98248 158.6
[M]+ 248.00726 157.7
[M]- 248.00836 157.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.