CID 57369793

Rac 7-hydroxy acenocoumarol

Structural Information

Molecular Formula
C19H15NO7
SMILES
CC(=O)CC(C1=CC=C(C=C1)[N+](=O)[O-])C2=C(C3=C(C=C(C=C3)O)OC2=O)O
InChI
InChI=1S/C19H15NO7/c1-10(21)8-15(11-2-4-12(5-3-11)20(25)26)17-18(23)14-7-6-13(22)9-16(14)27-19(17)24/h2-7,9,15,22-23H,8H2,1H3
InChIKey
JTCREUDLEYTCAB-UHFFFAOYSA-N
Compound name
4,7-dihydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.08484 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.09212 180.5
[M+Na]+ 392.07406 194.7
[M+NH4]+ 387.11866 185.7
[M+K]+ 408.04800 192.8
[M-H]- 368.07756 185.2
[M+Na-2H]- 390.05951 185.1
[M]+ 369.08429 183.6
[M]- 369.08539 183.6
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

No patent data available for this compound.