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 170.5
[M+Na]+ 334.06860 181.1
[M-H]- 310.07210 181.1
[M+NH4]+ 329.11320 185.0
[M+K]+ 350.04254 174.7
[M+H-H2O]+ 294.07664 168.1
[M+HCOO]- 356.07758 195.6
[M+CH3COO]- 370.09323 200.2
[M+Na-2H]- 332.05405 177.7
[M]+ 311.07883 176.1
[M]- 311.07993 176.1
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.