CID 6455316

66410-36-4

Structural Information

Molecular Formula
C9H7ClO6S
SMILES
C1COC2=C(C=C(C=C2O1)S(=O)(=O)Cl)C(=O)O
InChI
InChI=1S/C9H7ClO6S/c10-17(13,14)5-3-6(9(11)12)8-7(4-5)15-1-2-16-8/h3-4H,1-2H2,(H,11,12)
InChIKey
NCSFGFOXYGSSSH-UHFFFAOYSA-N
Compound name
7-chlorosulfonyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

277.96518 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.97246 149.1
[M+Na]+ 300.95440 158.3
[M-H]- 276.95790 154.3
[M+NH4]+ 295.99900 164.2
[M+K]+ 316.92834 157.3
[M+H-H2O]+ 260.96244 145.3
[M+HCOO]- 322.96338 157.3
[M+CH3COO]- 336.97903 189.0
[M+Na-2H]- 298.93985 156.0
[M]+ 277.96463 155.0
[M]- 277.96573 155.0
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