CID 54692968

Carbobenzoxycoumarin

Structural Information

Molecular Formula
C18H15NO6
SMILES
CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C18H15NO6/c1-10-13(20)8-7-12-15(21)14(17(22)25-16(10)12)19-18(23)24-9-11-5-3-2-4-6-11/h2-8,20-21H,9H2,1H3,(H,19,23)
InChIKey
SLQVMDMGNFSUFB-UHFFFAOYSA-N
Compound name
benzyl N-(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

341.08994 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.09722 176.9
[M+Na]+ 364.07916 190.7
[M+NH4]+ 359.12376 182.7
[M+K]+ 380.05310 185.5
[M-H]- 340.08266 181.3
[M+Na-2H]- 362.06461 182.5
[M]+ 341.08939 180.0
[M]- 341.09049 180.0
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