CID 65729

2-sulfobenzoic anhydride

Structural Information

Molecular Formula
C7H4O4S
SMILES
C1=CC=C2C(=C1)C(=O)OS2(=O)=O
InChI
InChI=1S/C7H4O4S/c8-7-5-3-1-2-4-6(5)12(9,10)11-7/h1-4H
InChIKey
NCYNKWQXFADUOZ-UHFFFAOYSA-N
Compound name
1,1-dioxo-2,1lambda6-benzoxathiol-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

3552
Patents

183.98303 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.99031 128.8
[M+Na]+ 206.97225 141.2
[M-H]- 182.97575 135.5
[M+NH4]+ 202.01685 153.2
[M+K]+ 222.94619 140.1
[M+H-H2O]+ 166.98029 125.5
[M+HCOO]- 228.98123 148.8
[M+CH3COO]- 242.99688 174.5
[M+Na-2H]- 204.95770 136.1
[M]+ 183.98248 134.1
[M]- 183.98358 134.1
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