CID 57369794

Rac 6-hydroxy acenocoumarol

Structural Information

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

2D Structure

compound 2d structure
2
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]+ 370.092116 181.1
[M+Na]+ 392.074058 187.3
[M-H]- 368.077564 187.3
[M+NH4]+ 387.118663 190.3
[M+K]+ 408.047998 181.1
[M+H-H2O]+ 352.082100 177.1
[M+HCOO]- 414.083041 199.4
[M+CH3COO]- 428.098691 208.3
[M+Na-2H]- 390.059506 185.7
[M]+ 369.08429142 182.6
[M]- 369.08538858 182.6
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.