CID 618848

2-chlorothioxanthone

Structural Information

Molecular Formula
C13H7ClOS
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(S2)C=CC(=C3)Cl
InChI
InChI=1S/C13H7ClOS/c14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12/h1-7H
InChIKey
ZCDADJXRUCOCJE-UHFFFAOYSA-N
Compound name
2-chlorothioxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

63094
Patents

245.99062 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.99790 144.6
[M+Na]+ 268.97984 158.2
[M-H]- 244.98334 151.4
[M+NH4]+ 264.02444 166.3
[M+K]+ 284.95378 151.5
[M+H-H2O]+ 228.98788 139.8
[M+HCOO]- 290.98882 159.8
[M+CH3COO]- 305.00447 159.3
[M+Na-2H]- 266.96529 152.8
[M]+ 245.99007 151.4
[M]- 245.99117 151.4
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