CID 6455321

66410-81-9

Structural Information

Molecular Formula
C10H9ClO6S
SMILES
C1COC2=CC(=CC(=C2OC1)C(=O)O)S(=O)(=O)Cl
InChI
InChI=1S/C10H9ClO6S/c11-18(14,15)6-4-7(10(12)13)9-8(5-6)16-2-1-3-17-9/h4-5H,1-3H2,(H,12,13)
InChIKey
UBAVZEZYCWPROE-UHFFFAOYSA-N
Compound name
8-chlorosulfonyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

291.98083 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.988106 151.6
[M+Na]+ 314.970048 158.6
[M-H]- 290.973554 157.4
[M+NH4]+ 310.014653 165.1
[M+K]+ 330.943988 162.8
[M+H-H2O]+ 274.978090 147.9
[M+HCOO]- 336.979031 159.5
[M+CH3COO]- 350.994681 193.0
[M+Na-2H]- 312.955496 157.4
[M]+ 291.98028142 154.0
[M]- 291.98137858 154.0
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