CID 6102685

2-[(phenylsulfonyl)amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

Structural Information

Molecular Formula
C17H17NO4S
SMILES
C1CCC2=C(C1)C=CC(=C2C(=O)O)NS(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C17H17NO4S/c19-17(20)16-14-9-5-4-6-12(14)10-11-15(16)18-23(21,22)13-7-2-1-3-8-13/h1-3,7-8,10-11,18H,4-6,9H2,(H,19,20)
InChIKey
RRXVUYHFDBLTEL-UHFFFAOYSA-N
Compound name
2-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

17
Patents

331.08783 Da
Monoisotopic Mass

3.9
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

literature stripe

Patent stripe

patents stripe