CID 458319

3-chlorophenoxathiine

Structural Information

Molecular Formula
C12H7ClOS
SMILES
C1=CC=C2C(=C1)OC3=C(S2)C=CC(=C3)Cl
InChI
InChI=1S/C12H7ClOS/c13-8-5-6-12-10(7-8)14-9-3-1-2-4-11(9)15-12/h1-7H
InChIKey
WARVIHWJLPTTEB-UHFFFAOYSA-N
Compound name
3-chlorophenoxathiine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.99062 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.99790 141.7
[M+Na]+ 256.97984 152.8
[M-H]- 232.98334 148.3
[M+NH4]+ 252.02444 162.3
[M+K]+ 272.95378 148.5
[M+H-H2O]+ 216.98788 137.0
[M+HCOO]- 278.98882 153.7
[M+CH3COO]- 293.00447 155.6
[M+Na-2H]- 254.96529 150.1
[M]+ 233.99007 146.2
[M]- 233.99117 146.2
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

No patent data available for this compound.