CID 47003448

5-iodothiophene-3-carboxylic acid

Structural Information

Molecular Formula
C5H3IO2S
SMILES
C1=C(SC=C1C(=O)O)I
InChI
InChI=1S/C5H3IO2S/c6-4-1-3(2-9-4)5(7)8/h1-2H,(H,7,8)
InChIKey
RBTHAHOQJNQFNN-UHFFFAOYSA-N
Compound name
5-iodothiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

253.88985 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.89713 137.4
[M+Na]+ 276.87907 139.8
[M-H]- 252.88257 133.8
[M+NH4]+ 271.92367 155.4
[M+K]+ 292.85301 143.6
[M+H-H2O]+ 236.88711 129.3
[M+HCOO]- 298.88805 151.6
[M+CH3COO]- 312.90370 177.8
[M+Na-2H]- 274.86452 127.1
[M]+ 253.88930 136.3
[M]- 253.89040 136.3
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