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]+ 347.139016 187.9
[M+Na]+ 369.120958 198.3
[M-H]- 345.124464 195.4
[M+NH4]+ 364.165563 199.4
[M+K]+ 385.094898 192.8
[M+H-H2O]+ 329.129000 172.4
[M+HCOO]- 391.129941 206.1
[M+CH3COO]- 405.145591 228.6
[M+Na-2H]- 367.106406 190.3
[M]+ 346.13119142 186.8
[M]- 346.13228858 186.8
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.