CID 45792418

2-[3-(cyclooctylsulfamoyl)phenyl]-1,3-thiazole-4-carboxylic acid

Structural Information

Molecular Formula
C18H22N2O4S2
SMILES
C1CCCC(CCC1)NS(=O)(=O)C2=CC=CC(=C2)C3=NC(=CS3)C(=O)O
InChI
InChI=1S/C18H22N2O4S2/c21-18(22)16-12-25-17(19-16)13-7-6-10-15(11-13)26(23,24)20-14-8-4-2-1-3-5-9-14/h6-7,10-12,14,20H,1-5,8-9H2,(H,21,22)
InChIKey
DXDVVOQDRGLGNF-UHFFFAOYSA-N
Compound name
2-[3-(cyclooctylsulfamoyl)phenyl]-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.1021 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.109376 169.9
[M+Na]+ 417.091318 173.6
[M-H]- 393.094824 172.8
[M+NH4]+ 412.135923 175.0
[M+K]+ 433.065258 172.1
[M+H-H2O]+ 377.099360 165.9
[M+HCOO]- 439.100301 173.5
[M+CH3COO]- 453.115951 235.2
[M+Na-2H]- 415.076766 167.6
[M]+ 394.10155142 169.0
[M]- 394.10264858 169.0
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.