CID 43436729

Methyl 5-(chlorosulfonyl)-2-iodobenzoate

Structural Information

Molecular Formula
C8H6ClIO4S
SMILES
COC(=O)C1=C(C=CC(=C1)S(=O)(=O)Cl)I
InChI
InChI=1S/C8H6ClIO4S/c1-14-8(11)6-4-5(15(9,12)13)2-3-7(6)10/h2-4H,1H3
InChIKey
YZSOCOKTNYPOFU-UHFFFAOYSA-N
Compound name
methyl 5-chlorosulfonyl-2-iodobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

359.872 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.87928 156.5
[M+Na]+ 382.86122 159.8
[M-H]- 358.86472 154.3
[M+NH4]+ 377.90582 170.4
[M+K]+ 398.83516 162.2
[M+H-H2O]+ 342.86926 148.6
[M+HCOO]- 404.87020 165.6
[M+CH3COO]- 418.88585 195.3
[M+Na-2H]- 380.84667 147.8
[M]+ 359.87145 160.4
[M]- 359.87255 160.4
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