CID 68876

Cloricromen

Structural Information

Molecular Formula
C20H26ClNO5
SMILES
CCN(CC)CCC1=C(C2=C(C(=C(C=C2)OCC(=O)OCC)Cl)OC1=O)C
InChI
InChI=1S/C20H26ClNO5/c1-5-22(6-2)11-10-15-13(4)14-8-9-16(26-12-17(23)25-7-3)18(21)19(14)27-20(15)24/h8-9H,5-7,10-12H2,1-4H3
InChIKey
GYNNRVJJLAVVTQ-UHFFFAOYSA-N
Compound name
ethyl 2-[8-chloro-3-[2-(diethylamino)ethyl]-4-methyl-2-oxochromen-7-yl]oxyacetate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

80
References

1759
Patents

395.14996 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.15724 193.1
[M+Na]+ 418.13918 201.7
[M-H]- 394.14268 199.8
[M+NH4]+ 413.18378 206.2
[M+K]+ 434.11312 199.6
[M+H-H2O]+ 378.14722 185.9
[M+HCOO]- 440.14816 210.2
[M+CH3COO]- 454.16381 228.8
[M+Na-2H]- 416.12463 194.2
[M]+ 395.14941 206.2
[M]- 395.15051 206.2
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