CID 139114

2-chlorophenoxathiin

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
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

patents stripe