CID 6446945

7-methyl-4-(2-(5-nitro-2-furyl)vinyl)coumarin

Structural Information

Molecular Formula
C16H11NO5
SMILES
CC1=CC2=C(C=C1)C(=CC(=O)O2)/C=C/C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C16H11NO5/c1-10-2-6-13-11(9-16(18)22-14(13)8-10)3-4-12-5-7-15(21-12)17(19)20/h2-9H,1H3/b4-3+
InChIKey
DSWWTZOHMQDBLM-ONEGZZNKSA-N
Compound name
7-methyl-4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.06372 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.07100 165.5
[M+Na]+ 320.05294 175.7
[M-H]- 296.05644 175.9
[M+NH4]+ 315.09754 180.3
[M+K]+ 336.02688 169.5
[M+H-H2O]+ 280.06098 163.1
[M+HCOO]- 342.06192 191.0
[M+CH3COO]- 356.07757 195.9
[M+Na-2H]- 318.03839 173.9
[M]+ 297.06317 170.5
[M]- 297.06427 170.5
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.