CID 656902

Para-nitrophenyl 1-thio-beta-d-glucopyranoside

Structural Information

Molecular Formula
C12H15NO7S
SMILES
C1=CC(=CC=C1[N+](=O)[O-])S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C12H15NO7S/c14-5-8-9(15)10(16)11(17)12(20-8)21-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11-,12+/m1/s1
InChIKey
IXFOBQXJWRLXMD-ZIQFBCGOSA-N
Compound name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-nitrophenyl)sulfanyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

53
Patents

317.05692 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.06420 164.5
[M+Na]+ 340.04614 168.5
[M-H]- 316.04964 166.3
[M+NH4]+ 335.09074 174.2
[M+K]+ 356.02008 161.3
[M+H-H2O]+ 300.05418 162.3
[M+HCOO]- 362.05512 175.0
[M+CH3COO]- 376.07077 189.3
[M+Na-2H]- 338.03159 166.7
[M]+ 317.05637 161.5
[M]- 317.05747 161.5
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