CID 248065

6-chlorothiochroman-4-one

Structural Information

Molecular Formula
C9H7ClOS
SMILES
C1CSC2=C(C1=O)C=C(C=C2)Cl
InChI
InChI=1S/C9H7ClOS/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-2,5H,3-4H2
InChIKey
OKHUUKHZUNKSQA-UHFFFAOYSA-N
Compound name
6-chloro-2,3-dihydrothiochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

207
Patents

197.99062 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.99790 134.6
[M+Na]+ 220.97984 144.5
[M-H]- 196.98334 139.5
[M+NH4]+ 216.02444 156.8
[M+K]+ 236.95378 139.8
[M+H-H2O]+ 180.98788 130.6
[M+HCOO]- 242.98882 147.0
[M+CH3COO]- 257.00447 148.4
[M+Na-2H]- 218.96529 139.4
[M]+ 197.99007 136.3
[M]- 197.99117 136.3
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