CID 4182945

Beta-d-galactopyranosylphenyl isothiocyanate

Structural Information

Molecular Formula
C13H15NO6S
SMILES
C1=CC(=CC=C1N=C=S)OC2C(C(C(C(O2)CO)O)O)O
InChI
InChI=1S/C13H15NO6S/c15-5-9-10(16)11(17)12(18)13(20-9)19-8-3-1-7(2-4-8)14-6-21/h1-4,9-13,15-18H,5H2
InChIKey
RWANFUZQWINQBY-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-6-(4-isothiocyanatophenoxy)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

313.062 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.06928 167.2
[M+Na]+ 336.05122 173.2
[M-H]- 312.05472 170.5
[M+NH4]+ 331.09582 178.7
[M+K]+ 352.02516 169.8
[M+H-H2O]+ 296.05926 160.3
[M+HCOO]- 358.06020 179.5
[M+CH3COO]- 372.07585 198.9
[M+Na-2H]- 334.03667 167.5
[M]+ 313.06145 167.4
[M]- 313.06255 167.4
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