CID 2761391

3-iodo-4-methylthiophene-2-carboxylic acid

Structural Information

Molecular Formula
C6H5IO2S
SMILES
CC1=CSC(=C1I)C(=O)O
InChI
InChI=1S/C6H5IO2S/c1-3-2-10-5(4(3)7)6(8)9/h2H,1H3,(H,8,9)
InChIKey
JTRJCSFZFUUXPF-UHFFFAOYSA-N
Compound name
3-iodo-4-methylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

267.9055 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.91278 140.6
[M+Na]+ 290.89472 143.3
[M-H]- 266.89822 137.1
[M+NH4]+ 285.93932 158.3
[M+K]+ 306.86866 146.9
[M+H-H2O]+ 250.90276 132.6
[M+HCOO]- 312.90370 154.4
[M+CH3COO]- 326.91935 181.7
[M+Na-2H]- 288.88017 129.3
[M]+ 267.90495 140.2
[M]- 267.90605 140.2
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