CID 18702960

195607-61-5

Structural Information

Molecular Formula
C9H5IO2S
SMILES
C1=CC2=C(C=C1I)C=C(S2)C(=O)O
InChI
InChI=1S/C9H5IO2S/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H,(H,11,12)
InChIKey
QZPAVQCVSMWWSC-UHFFFAOYSA-N
Compound name
5-iodo-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

303.9055 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.91278 145.6
[M+Na]+ 326.89472 149.6
[M-H]- 302.89822 143.1
[M+NH4]+ 321.93932 163.1
[M+K]+ 342.86866 151.8
[M+H-H2O]+ 286.90276 137.5
[M+HCOO]- 348.90370 160.1
[M+CH3COO]- 362.91935 187.4
[M+Na-2H]- 324.88017 137.3
[M]+ 303.90495 146.7
[M]- 303.90605 146.7
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