CID 117321

6'-(diethylamino)-1',2'-benzofluoran

Structural Information

Molecular Formula
C28H23NO3
SMILES
CCN(CC)C1=CC2=C(C=C1)C3(C4=CC=CC=C4C(=O)O3)C5=C(O2)C=CC6=CC=CC=C65
InChI
InChI=1S/C28H23NO3/c1-3-29(4-2)19-14-15-23-25(17-19)31-24-16-13-18-9-5-6-10-20(18)26(24)28(23)22-12-8-7-11-21(22)27(30)32-28/h5-17H,3-4H2,1-2H3
InChIKey
HMNGPLGXLQFPFN-UHFFFAOYSA-N
Compound name
9'-(diethylamino)spiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

794
Patents

421.1678 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.17508 202.0
[M+Na]+ 444.15702 210.9
[M-H]- 420.16052 213.4
[M+NH4]+ 439.20162 217.3
[M+K]+ 460.13096 206.7
[M+H-H2O]+ 404.16506 191.2
[M+HCOO]- 466.16600 217.6
[M+CH3COO]- 480.18165 211.9
[M+Na-2H]- 442.14247 206.9
[M]+ 421.16725 205.8
[M]- 421.16835 205.8
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

patents stripe