CID 13444856

Dtxsid00694988

Structural Information

Molecular Formula
C7H7IO3S
SMILES
CC1=CC(=C(C=C1)I)S(=O)(=O)O
InChI
InChI=1S/C7H7IO3S/c1-5-2-3-6(8)7(4-5)12(9,10)11/h2-4H,1H3,(H,9,10,11)
InChIKey
POSSTIHHKTXBTM-UHFFFAOYSA-N
Compound name
2-iodo-5-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

118
Patents

297.91605 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.92333 147.9
[M+Na]+ 320.90527 150.6
[M-H]- 296.90877 144.2
[M+NH4]+ 315.94987 162.6
[M+K]+ 336.87921 153.6
[M+H-H2O]+ 280.91331 139.3
[M+HCOO]- 342.91425 160.5
[M+CH3COO]- 356.92990 185.2
[M+Na-2H]- 318.89072 139.9
[M]+ 297.91550 147.7
[M]- 297.91660 147.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe