CID 10291650

4-[(4'-o-acetyl-alpha-l-rhamnosyloxy)benzyl]isothiocyanate

Structural Information

Molecular Formula
C16H19NO6S
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CN=C=S)O)O)OC(=O)C
InChI
InChI=1S/C16H19NO6S/c1-9-15(22-10(2)18)13(19)14(20)16(21-9)23-12-5-3-11(4-6-12)7-17-8-24/h3-6,9,13-16,19-20H,7H2,1-2H3/t9-,13-,14+,15-,16-/m0/s1
InChIKey
WVUZLAMBBZISKM-QOYUQHOESA-N
Compound name
[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[4-(isothiocyanatomethyl)phenoxy]-2-methyloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

21
Patents

353.09332 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.10060 179.4
[M+Na]+ 376.08254 185.0
[M-H]- 352.08604 185.1
[M+NH4]+ 371.12714 190.6
[M+K]+ 392.05648 182.7
[M+H-H2O]+ 336.09058 171.8
[M+HCOO]- 398.09152 193.0
[M+CH3COO]- 412.10717 211.8
[M+Na-2H]- 374.06799 178.0
[M]+ 353.09277 182.9
[M]- 353.09387 182.9
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