CID 54676537

Acenocoumarol

Structural Information

Molecular Formula
C19H15NO6
SMILES
CC(=O)CC(C1=CC=C(C=C1)[N+](=O)[O-])C2=C(C3=CC=CC=C3OC2=O)O
InChI
InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3
InChIKey
VABCILAOYCMVPS-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

1613
References

8838
Patents

353.08994 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.09722 178.8
[M+Na]+ 376.07916 184.9
[M-H]- 352.08266 186.0
[M+NH4]+ 371.12376 189.1
[M+K]+ 392.05310 178.6
[M+H-H2O]+ 336.08720 174.6
[M+HCOO]- 398.08814 198.5
[M+CH3COO]- 412.10379 207.0
[M+Na-2H]- 374.06461 184.0
[M]+ 353.08939 180.3
[M]- 353.09049 180.3
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