CID 89434

Spiro(isobenzofuran-1(3h),9'-(9h)xanthen)-3-one, 2'-chloro-6'-(diethylamino)-3'-methyl-

Structural Information

Molecular Formula
C25H22ClNO3
SMILES
CCN(CC)C1=CC2=C(C=C1)C3(C4=CC=CC=C4C(=O)O3)C5=C(O2)C=C(C(=C5)Cl)C
InChI
InChI=1S/C25H22ClNO3/c1-4-27(5-2)16-10-11-19-23(13-16)29-22-12-15(3)21(26)14-20(22)25(19)18-9-7-6-8-17(18)24(28)30-25/h6-14H,4-5H2,1-3H3
InChIKey
HUOKHAMXPNSWBJ-UHFFFAOYSA-N
Compound name
2'-chloro-6'-(diethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1606
Patents

419.1288 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.136076 202.9
[M+Na]+ 442.118018 213.9
[M-H]- 418.121524 214.1
[M+NH4]+ 437.162623 219.2
[M+K]+ 458.091958 209.4
[M+H-H2O]+ 402.126060 194.6
[M+HCOO]- 464.127001 215.8
[M+CH3COO]- 478.142651 213.8
[M+Na-2H]- 440.103466 206.1
[M]+ 419.12825142 210.6
[M]- 419.12934858 210.6
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