CID 9548605

Benzylglucosinolate

Structural Information

Molecular Formula
C14H19NO9S2
SMILES
C1=CC=C(C=C1)C/C(=N\OS(=O)(=O)O)/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/b15-10+/t9-,11-,12+,13-,14+/m1/s1
InChIKey
QQGLQYQXUKHWPX-BXLHIMNRSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-phenyl-N-sulfooxyethanimidothioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

32
References

591
Patents

409.0501 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.05738 183.9
[M+Na]+ 432.03932 186.1
[M-H]- 408.04282 184.0
[M+NH4]+ 427.08392 189.8
[M+K]+ 448.01326 182.8
[M+H-H2O]+ 392.04736 176.9
[M+HCOO]- 454.04830 187.2
[M+CH3COO]- 468.06395 210.6
[M+Na-2H]- 430.02477 185.1
[M]+ 409.04955 185.1
[M]- 409.05065 185.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.