CID 6446952

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

Structural Information

Molecular Formula
C19H17NO6
SMILES
CCCCOC1=CC2=C(C=C1)C(=CC(=O)O2)/C=C/C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C19H17NO6/c1-2-3-10-24-15-6-8-16-13(11-19(21)26-17(16)12-15)4-5-14-7-9-18(25-14)20(22)23/h4-9,11-12H,2-3,10H2,1H3/b5-4+
InChIKey
SWHAXSDSNWAVOV-SNAWJCMRSA-N
Compound name
7-butoxy-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

355.1056 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.11288 183.5
[M+Na]+ 378.09482 191.9
[M-H]- 354.09832 193.2
[M+NH4]+ 373.13942 195.6
[M+K]+ 394.06876 185.7
[M+H-H2O]+ 338.10286 180.1
[M+HCOO]- 400.10380 208.0
[M+CH3COO]- 414.11945 207.1
[M+Na-2H]- 376.08027 190.4
[M]+ 355.10505 190.6
[M]- 355.10615 190.6
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.