CID 17221131

3-(cycloheptylsulfamoyl)thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C12H17NO4S2
SMILES
C1CCCC(CC1)NS(=O)(=O)C2=C(SC=C2)C(=O)O
InChI
InChI=1S/C12H17NO4S2/c14-12(15)11-10(7-8-18-11)19(16,17)13-9-5-3-1-2-4-6-9/h7-9,13H,1-6H2,(H,14,15)
InChIKey
JYEKTNPDJCEWJR-UHFFFAOYSA-N
Compound name
3-(cycloheptylsulfamoyl)thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.0599 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.06718 171.7
[M+Na]+ 326.04912 173.0
[M-H]- 302.05262 176.3
[M+NH4]+ 321.09372 185.6
[M+K]+ 342.02306 174.0
[M+H-H2O]+ 286.05716 165.7
[M+HCOO]- 348.05810 179.9
[M+CH3COO]- 362.07375 197.0
[M+Na-2H]- 324.03457 169.5
[M]+ 303.05935 166.5
[M]- 303.06045 166.5
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.