CID 10738888

3-[4-(bromomethyl)phenyl]-7-(diethylamino)coumarin

Structural Information

Molecular Formula
C20H20BrNO2
SMILES
CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C3=CC=C(C=C3)CBr
InChI
InChI=1S/C20H20BrNO2/c1-3-22(4-2)17-10-9-16-11-18(20(23)24-19(16)12-17)15-7-5-14(13-21)6-8-15/h5-12H,3-4,13H2,1-2H3
InChIKey
WTCCANMBFQWZMY-UHFFFAOYSA-N
Compound name
3-[4-(bromomethyl)phenyl]-7-(diethylamino)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

385.06775 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.07503 185.9
[M+Na]+ 408.05697 196.5
[M-H]- 384.06047 197.5
[M+NH4]+ 403.10157 201.5
[M+K]+ 424.03091 185.9
[M+H-H2O]+ 368.06501 183.0
[M+HCOO]- 430.06595 206.2
[M+CH3COO]- 444.08160 221.6
[M+Na-2H]- 406.04242 191.4
[M]+ 385.06720 208.5
[M]- 385.06830 208.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe