CID 15250477

619297-89-1

Structural Information

Molecular Formula
C7H5IO5S
SMILES
C1=CC(=C(C=C1I)S(=O)(=O)O)C(=O)O
InChI
InChI=1S/C7H5IO5S/c8-4-1-2-5(7(9)10)6(3-4)14(11,12)13/h1-3H,(H,9,10)(H,11,12,13)
InChIKey
BKQHZNYMRBGEJI-UHFFFAOYSA-N
Compound name
4-iodo-2-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

327.89023 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.89751 156.0
[M+Na]+ 350.87945 157.8
[M-H]- 326.88295 150.9
[M+NH4]+ 345.92405 168.4
[M+K]+ 366.85339 160.8
[M+H-H2O]+ 310.88749 147.2
[M+HCOO]- 372.88843 166.6
[M+CH3COO]- 386.90408 187.0
[M+Na-2H]- 348.86490 146.7
[M]+ 327.88968 155.4
[M]- 327.89078 155.4
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