CID 44122740

1173083-97-0

Structural Information

Molecular Formula
C12H11ClO5S
SMILES
CCOC(=O)C1=C(C2=C(O1)C=CC(=C2)S(=O)(=O)Cl)C
InChI
InChI=1S/C12H11ClO5S/c1-3-17-12(14)11-7(2)9-6-8(19(13,15)16)4-5-10(9)18-11/h4-6H,3H2,1-2H3
InChIKey
MCRIOEPKQVGQLI-UHFFFAOYSA-N
Compound name
ethyl 5-chlorosulfonyl-3-methyl-1-benzofuran-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

302.0016 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.00888 161.6
[M+Na]+ 324.99082 174.1
[M-H]- 300.99432 168.7
[M+NH4]+ 320.03542 180.5
[M+K]+ 340.96476 171.4
[M+H-H2O]+ 284.99886 158.2
[M+HCOO]- 346.99980 175.9
[M+CH3COO]- 361.01545 197.0
[M+Na-2H]- 322.97627 165.7
[M]+ 302.00105 173.7
[M]- 302.00215 173.7
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