CID 94687

2-dodecyl-9h-thioxanthen-9-one

Structural Information

Molecular Formula
C25H32OS
SMILES
CCCCCCCCCCCCC1=CC2=C(C=C1)SC3=CC=CC=C3C2=O
InChI
InChI=1S/C25H32OS/c1-2-3-4-5-6-7-8-9-10-11-14-20-17-18-24-22(19-20)25(26)21-15-12-13-16-23(21)27-24/h12-13,15-19H,2-11,14H2,1H3
InChIKey
JSLWEMZSKIWXQB-UHFFFAOYSA-N
Compound name
2-dodecylthioxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2297
Patents

380.21738 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.22466 193.3
[M+Na]+ 403.20660 200.5
[M-H]- 379.21010 197.5
[M+NH4]+ 398.25120 208.2
[M+K]+ 419.18054 192.4
[M+H-H2O]+ 363.21464 184.7
[M+HCOO]- 425.21558 208.7
[M+CH3COO]- 439.23123 222.2
[M+Na-2H]- 401.19205 195.4
[M]+ 380.21683 201.5
[M]- 380.21793 201.5
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