CID 2759376

3-iodothiophene-2-carboxylic acid

Structural Information

Molecular Formula
C5H3IO2S
SMILES
C1=CSC(=C1I)C(=O)O
InChI
InChI=1S/C5H3IO2S/c6-3-1-2-9-4(3)5(7)8/h1-2H,(H,7,8)
InChIKey
MTGLHUXETAKGDB-UHFFFAOYSA-N
Compound name
3-iodothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

253.88985 Da
Monoisotopic Mass

2.1
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

literature stripe

Patent stripe

patents stripe