CID 14865502

4-hydroxybenzyl isothiocyanate rhamnoside

Structural Information

Molecular Formula
C14H17NO5S
SMILES
CC1C(C(C(C(O1)OC2=CC=C(C=C2)CN=C=S)O)O)O
InChI
InChI=1S/C14H17NO5S/c1-8-11(16)12(17)13(18)14(19-8)20-10-4-2-9(3-5-10)6-15-7-21/h2-5,8,11-14,16-18H,6H2,1H3
InChIKey
QAZIHHJTZPNRCM-UHFFFAOYSA-N
Compound name
2-[4-(isothiocyanatomethyl)phenoxy]-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

104
Patents

311.08273 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.09001 168.8
[M+Na]+ 334.07195 175.1
[M-H]- 310.07545 173.5
[M+NH4]+ 329.11655 181.3
[M+K]+ 350.04589 171.7
[M+H-H2O]+ 294.07999 161.8
[M+HCOO]- 356.08093 182.2
[M+CH3COO]- 370.09658 201.7
[M+Na-2H]- 332.05740 168.8
[M]+ 311.08218 169.7
[M]- 311.08328 169.7
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

patents stripe