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]+ 395.10938 169.9
[M+Na]+ 417.09132 173.6
[M-H]- 393.09482 172.8
[M+NH4]+ 412.13592 175.0
[M+K]+ 433.06526 172.1
[M+H-H2O]+ 377.09936 165.9
[M+HCOO]- 439.10030 173.5
[M+CH3COO]- 453.11595 235.2
[M+Na-2H]- 415.07677 167.6
[M]+ 394.10155 169.0
[M]- 394.10265 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.