CID 122825

82799-44-8

Structural Information

Molecular Formula
C17H16OS
SMILES
CCC1=CC(=C2C(=C1)C(=O)C3=CC=CC=C3S2)CC
InChI
InChI=1S/C17H16OS/c1-3-11-9-12(4-2)17-14(10-11)16(18)13-7-5-6-8-15(13)19-17/h5-10H,3-4H2,1-2H3
InChIKey
BTJPUDCSZVCXFQ-UHFFFAOYSA-N
Compound name
2,4-diethylthioxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

75256
Patents

268.0922 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.09948 156.7
[M+Na]+ 291.08142 168.6
[M-H]- 267.08492 163.2
[M+NH4]+ 286.12602 176.8
[M+K]+ 307.05536 162.5
[M+H-H2O]+ 251.08946 150.3
[M+HCOO]- 313.09040 175.0
[M+CH3COO]- 327.10605 170.2
[M+Na-2H]- 289.06687 162.5
[M]+ 268.09165 163.0
[M]- 268.09275 163.0
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