CID 82515

3h-1,2-benzoxathiole, 2,2-dioxide

Structural Information

Molecular Formula
C7H6O3S
SMILES
C1C2=CC=CC=C2OS1(=O)=O
InChI
InChI=1S/C7H6O3S/c8-11(9)5-6-3-1-2-4-7(6)10-11/h1-4H,5H2
InChIKey
LSZOWIZRLIKGIU-UHFFFAOYSA-N
Compound name
3H-1,2lambda6-benzoxathiole 2,2-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

50
Patents

170.00377 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.011046 127.3
[M+Na]+ 192.992988 138.8
[M-H]- 168.996494 133.7
[M+NH4]+ 188.037593 152.2
[M+K]+ 208.966928 137.8
[M+H-H2O]+ 153.001030 123.8
[M+HCOO]- 215.001971 147.0
[M+CH3COO]- 229.017621 143.1
[M+Na-2H]- 190.978436 135.0
[M]+ 170.00322142 131.5
[M]- 170.00431858 131.5
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