CID 43363039

5-(chlorosulfonyl)-2-iodo-3-methylbenzoic acid

Structural Information

Molecular Formula
C8H6ClIO4S
SMILES
CC1=CC(=CC(=C1I)C(=O)O)S(=O)(=O)Cl
InChI
InChI=1S/C8H6ClIO4S/c1-4-2-5(15(9,13)14)3-6(7(4)10)8(11)12/h2-3H,1H3,(H,11,12)
InChIKey
VCAAZSBGEXSXEP-UHFFFAOYSA-N
Compound name
5-chlorosulfonyl-2-iodo-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.872 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.87928 156.1
[M+Na]+ 382.86122 159.6
[M-H]- 358.86472 152.8
[M+NH4]+ 377.90582 169.4
[M+K]+ 398.83516 161.3
[M+H-H2O]+ 342.86926 148.7
[M+HCOO]- 404.87020 163.7
[M+CH3COO]- 418.88585 194.8
[M+Na-2H]- 380.84667 146.4
[M]+ 359.87145 158.7
[M]- 359.87255 158.7
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

No patent data available for this compound.