CID 5271980

4-isothiazolecarboxylic acid, 5-phenyl-3-(propylthio)-

Structural Information

Molecular Formula
C13H13NO2S2
SMILES
CCCSC1=NSC(=C1C(=O)O)C2=CC=CC=C2
InChI
InChI=1S/C13H13NO2S2/c1-2-8-17-12-10(13(15)16)11(18-14-12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,15,16)
InChIKey
KTONLCMKSJOBLU-UHFFFAOYSA-N
Compound name
5-phenyl-3-propylsulfanyl-1,2-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

279.03876 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.04604 160.1
[M+Na]+ 302.02798 169.1
[M-H]- 278.03148 164.6
[M+NH4]+ 297.07258 177.0
[M+K]+ 318.00192 163.4
[M+H-H2O]+ 262.03602 153.9
[M+HCOO]- 324.03696 171.9
[M+CH3COO]- 338.05261 193.6
[M+Na-2H]- 300.01343 158.3
[M]+ 279.03821 164.0
[M]- 279.03931 164.0
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.