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

89
Patents

311.08273 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.090006 168.8
[M+Na]+ 334.071948 175.1
[M-H]- 310.075454 173.5
[M+NH4]+ 329.116553 181.3
[M+K]+ 350.045888 171.7
[M+H-H2O]+ 294.079990 161.8
[M+HCOO]- 356.080931 182.2
[M+CH3COO]- 370.096581 201.7
[M+Na-2H]- 332.057396 168.8
[M]+ 311.08218142 169.7
[M]- 311.08327858 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