CID 6446954

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

Structural Information

Molecular Formula
C16H10ClNO5
SMILES
CC1=CC2=C(C=C1Cl)C(=CC(=O)O2)/C=C/C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C16H10ClNO5/c1-9-6-14-12(8-13(9)17)10(7-16(19)23-14)2-3-11-4-5-15(22-11)18(20)21/h2-8H,1H3/b3-2+
InChIKey
DLMSJDUUPWREJL-NSCUHMNNSA-N
Compound name
6-chloro-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

331.02475 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.03203 169.3
[M+Na]+ 354.01397 187.1
[M+NH4]+ 349.05857 177.1
[M+K]+ 369.98791 183.9
[M-H]- 330.01747 177.1
[M+Na-2H]- 351.99942 175.9
[M]+ 331.02420 174.5
[M]- 331.02530 174.5
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.