CID 10545540

4-(7-diethylaminocoumarin-3-yl)benzoyl cyanide

Structural Information

Molecular Formula
C21H18N2O3
SMILES
CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C3=CC=C(C=C3)C(=O)C#N
InChI
InChI=1S/C21H18N2O3/c1-3-23(4-2)17-10-9-16-11-18(21(25)26-20(16)12-17)14-5-7-15(8-6-14)19(24)13-22/h5-12H,3-4H2,1-2H3
InChIKey
SWWHUDUIQPNVFF-UHFFFAOYSA-N
Compound name
4-[7-(diethylamino)-2-oxochromen-3-yl]benzoyl cyanide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.13174 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.13902 184.7
[M+Na]+ 369.12096 198.9
[M+NH4]+ 364.16556 188.7
[M+K]+ 385.09490 188.1
[M-H]- 345.12446 183.4
[M+Na-2H]- 367.10641 189.0
[M]+ 346.13119 185.7
[M]- 346.13229 185.7
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.