CID 206212

3-chloro-4-(diethylamino)methylxanthen-9-one

Structural Information

Molecular Formula
C18H18ClNO2
SMILES
CCN(CC)CC1=C(C=CC2=C1OC3=CC=CC=C3C2=O)Cl
InChI
InChI=1S/C18H18ClNO2/c1-3-20(4-2)11-14-15(19)10-9-13-17(21)12-7-5-6-8-16(12)22-18(13)14/h5-10H,3-4,11H2,1-2H3
InChIKey
LGMAIHUNBXLKBY-UHFFFAOYSA-N
Compound name
3-chloro-4-(diethylaminomethyl)xanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.1026 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.10988 171.8
[M+Na]+ 338.09182 183.1
[M-H]- 314.09532 179.8
[M+NH4]+ 333.13642 189.1
[M+K]+ 354.06576 178.8
[M+H-H2O]+ 298.09986 164.6
[M+HCOO]- 360.10080 190.9
[M+CH3COO]- 374.11645 213.2
[M+Na-2H]- 336.07727 179.2
[M]+ 315.10205 180.9
[M]- 315.10315 180.9
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.