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 187.9
[M+Na]+ 369.12096 198.3
[M-H]- 345.12446 195.4
[M+NH4]+ 364.16556 199.4
[M+K]+ 385.09490 192.8
[M+H-H2O]+ 329.12900 172.4
[M+HCOO]- 391.12994 206.1
[M+CH3COO]- 405.14559 228.6
[M+Na-2H]- 367.10641 190.3
[M]+ 346.13119 186.8
[M]- 346.13229 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.