CID 3872315

3-[(1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]benzoic acid

Structural Information

Molecular Formula
C17H17NO4S
SMILES
C1CC(C2=CC=CC=C2C1)NS(=O)(=O)C3=CC=CC(=C3)C(=O)O
InChI
InChI=1S/C17H17NO4S/c19-17(20)13-7-3-8-14(11-13)23(21,22)18-16-10-4-6-12-5-1-2-9-15(12)16/h1-3,5,7-9,11,16,18H,4,6,10H2,(H,19,20)
InChIKey
YNMDTZTUYCWFAX-UHFFFAOYSA-N
Compound name
3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.08783 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.09511 171.8
[M+Na]+ 354.07705 177.3
[M-H]- 330.08055 177.3
[M+NH4]+ 349.12165 185.5
[M+K]+ 370.05099 172.6
[M+H-H2O]+ 314.08509 164.6
[M+HCOO]- 376.08603 185.3
[M+CH3COO]- 390.10168 205.4
[M+Na-2H]- 352.06250 176.3
[M]+ 331.08728 171.0
[M]- 331.08838 171.0
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.