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]+ 284.095106 160.0
[M+Na]+ 306.077048 165.0
[M-H]- 282.080554 162.1
[M+NH4]+ 301.121653 175.8
[M+K]+ 322.050988 161.3
[M+H-H2O]+ 266.085090 154.0
[M+HCOO]- 328.086031 173.3
[M+CH3COO]- 342.101681 196.0
[M+Na-2H]- 304.062496 164.3
[M]+ 283.08728142 160.0
[M]- 283.08837858 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.