CID 27479

2-methylthioxanthone

Structural Information

Molecular Formula
C14H10OS
SMILES
CC1=CC2=C(C=C1)SC3=CC=CC=C3C2=O
InChI
InChI=1S/C14H10OS/c1-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)16-13/h2-8H,1H3
InChIKey
MYISVPVWAQRUTL-UHFFFAOYSA-N
Compound name
2-methylthioxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30055
Patents

226.04524 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.05252 142.9
[M+Na]+ 249.03446 155.4
[M-H]- 225.03796 149.7
[M+NH4]+ 244.07906 164.6
[M+K]+ 265.00840 149.9
[M+H-H2O]+ 209.04250 137.1
[M+HCOO]- 271.04344 162.4
[M+CH3COO]- 285.05909 157.6
[M+Na-2H]- 247.01991 151.1
[M]+ 226.04469 147.9
[M]- 226.04579 147.9
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