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 181.1
[M+Na]+ 392.07406 187.3
[M-H]- 368.07756 187.3
[M+NH4]+ 387.11866 190.3
[M+K]+ 408.04800 181.1
[M+H-H2O]+ 352.08210 177.1
[M+HCOO]- 414.08304 199.4
[M+CH3COO]- 428.09869 208.3
[M+Na-2H]- 390.05951 185.7
[M]+ 369.08429 182.6
[M]- 369.08539 182.7
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.