CID 2735281

1-(4-aminobenzylthio)-beta-d galactopyranose

Structural Information

Molecular Formula
C13H19NO5S
SMILES
C1=CC(=CC=C1CS[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)N
InChI
InChI=1S/C13H19NO5S/c14-8-3-1-7(2-4-8)6-20-13-12(18)11(17)10(16)9(5-15)19-13/h1-4,9-13,15-18H,5-6,14H2/t9-,10+,11+,12-,13+/m1/s1
InChIKey
VNOKYKUWHBAQKG-SJHCENCUSA-N
Compound name
(2S,3R,4S,5R,6R)-2-[(4-aminophenyl)methylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

301.0984 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.10568 166.5
[M+Na]+ 324.08762 171.7
[M-H]- 300.09112 167.8
[M+NH4]+ 319.13222 177.7
[M+K]+ 340.06156 167.7
[M+H-H2O]+ 284.09566 160.0
[M+HCOO]- 346.09660 176.1
[M+CH3COO]- 360.11225 196.1
[M+Na-2H]- 322.07307 165.2
[M]+ 301.09785 164.0
[M]- 301.09895 164.0
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