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 170.0
[M+Na]+ 334.07195 179.9
[M+NH4]+ 329.11655 175.9
[M+K]+ 350.04589 173.6
[M-H]- 310.07545 173.3
[M+Na-2H]- 332.05740 172.8
[M]+ 311.08218 172.4
[M]- 311.08328 172.4
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