CID 54689757

4-hydroxy-8-isopropyl-5-methyl-3-[(e)-3-(2-nitrophenyl)prop-2-enoyl]chromen-2-one

Structural Information

Molecular Formula
C22H19NO6
SMILES
CC1=C2C(=C(C(=O)OC2=C(C=C1)C(C)C)C(=O)/C=C/C3=CC=CC=C3[N+](=O)[O-])O
InChI
InChI=1S/C22H19NO6/c1-12(2)15-10-8-13(3)18-20(25)19(22(26)29-21(15)18)17(24)11-9-14-6-4-5-7-16(14)23(27)28/h4-12,25H,1-3H3/b11-9+
InChIKey
QAHQWLPSAZRPMK-PKNBQFBNSA-N
Compound name
4-hydroxy-5-methyl-3-[(E)-3-(2-nitrophenyl)prop-2-enoyl]-8-propan-2-ylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.12125 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.12853 191.9
[M+Na]+ 416.11047 198.8
[M-H]- 392.11397 199.4
[M+NH4]+ 411.15507 201.2
[M+K]+ 432.08441 191.5
[M+H-H2O]+ 376.11851 187.6
[M+HCOO]- 438.11945 210.7
[M+CH3COO]- 452.13510 217.1
[M+Na-2H]- 414.09592 194.3
[M]+ 393.12070 194.5
[M]- 393.12180 194.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.