CID 4868381

3-(5,6,7,8-tetrahydronaphthalene-2-sulfonamido)propanoic acid

Structural Information

Molecular Formula
C13H17NO4S
SMILES
C1CCC2=C(C1)C=CC(=C2)S(=O)(=O)NCCC(=O)O
InChI
InChI=1S/C13H17NO4S/c15-13(16)7-8-14-19(17,18)12-6-5-10-3-1-2-4-11(10)9-12/h5-6,9,14H,1-4,7-8H2,(H,15,16)
InChIKey
WGVHAEJKQUYTQJ-UHFFFAOYSA-N
Compound name
3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

283.08783 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.09511 160.0
[M+Na]+ 306.07705 165.0
[M-H]- 282.08055 162.1
[M+NH4]+ 301.12165 175.8
[M+K]+ 322.05099 161.3
[M+H-H2O]+ 266.08509 154.0
[M+HCOO]- 328.08603 173.3
[M+CH3COO]- 342.10168 196.0
[M+Na-2H]- 304.06250 164.3
[M]+ 283.08728 160.0
[M]- 283.08838 160.0
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

No patent data available for this compound.