CID 6446953

6,7-dimethyl-4-(2-(5-nitro-2-furyl)vinyl)coumarin

Structural Information

Molecular Formula
C17H13NO5
SMILES
CC1=CC2=C(C=C1C)OC(=O)C=C2/C=C/C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C17H13NO5/c1-10-7-14-12(9-17(19)23-15(14)8-11(10)2)3-4-13-5-6-16(22-13)18(20)21/h3-9H,1-2H3/b4-3+
InChIKey
WLXJLMMLLKHCRN-ONEGZZNKSA-N
Compound name
6,7-dimethyl-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

311.07938 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.08666 167.3
[M+Na]+ 334.06860 184.0
[M+NH4]+ 329.11320 174.7
[M+K]+ 350.04254 181.7
[M-H]- 310.07210 175.1
[M+Na-2H]- 332.05405 173.5
[M]+ 311.07883 172.0
[M]- 311.07993 172.0
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.