CID 10968629

149490-60-8

Structural Information

Molecular Formula
C13H19NO5S
SMILES
CCCCS(=O)(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O
InChI
InChI=1S/C13H19NO5S/c1-2-3-8-20(18,19)14-12(13(16)17)9-10-4-6-11(15)7-5-10/h4-7,12,14-15H,2-3,8-9H2,1H3,(H,16,17)/t12-/m0/s1
InChIKey
VCKJOKXXEIQENI-LBPRGKRZSA-N
Compound name
(2S)-2-(butylsulfonylamino)-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

301.0984 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.10568 166.8
[M+Na]+ 324.08762 171.3
[M-H]- 300.09112 167.1
[M+NH4]+ 319.13222 180.1
[M+K]+ 340.06156 167.9
[M+H-H2O]+ 284.09566 160.3
[M+HCOO]- 346.09660 180.6
[M+CH3COO]- 360.11225 198.3
[M+Na-2H]- 322.07307 167.7
[M]+ 301.09785 169.3
[M]- 301.09895 169.3
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