CID 98353

25595-59-9

Structural Information

Molecular Formula
C7H5ClO3S
SMILES
C1=CC=C2C(=C1)C(OS2(=O)=O)Cl
InChI
InChI=1S/C7H5ClO3S/c8-7-5-3-1-2-4-6(5)12(9,10)11-7/h1-4,7H
InChIKey
LNWUNIOANJTGPG-UHFFFAOYSA-N
Compound name
3-chloro-3H-2,1lambda6-benzoxathiole 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

203.9648 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.97208 133.2
[M+Na]+ 226.95402 146.1
[M-H]- 202.95752 139.9
[M+NH4]+ 221.99862 157.8
[M+K]+ 242.92796 143.4
[M+H-H2O]+ 186.96206 130.9
[M+HCOO]- 248.96300 148.3
[M+CH3COO]- 262.97865 148.9
[M+Na-2H]- 224.93947 139.8
[M]+ 203.96425 139.6
[M]- 203.96535 139.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe