CID 16777265

3-(2-iodobenzamido)thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C12H8INO3S
SMILES
C1=CC=C(C(=C1)C(=O)NC2=C(SC=C2)C(=O)O)I
InChI
InChI=1S/C12H8INO3S/c13-8-4-2-1-3-7(8)11(15)14-9-5-6-18-10(9)12(16)17/h1-6H,(H,14,15)(H,16,17)
InChIKey
WZAGCOMMUUUZHI-UHFFFAOYSA-N
Compound name
3-[(2-iodobenzoyl)amino]thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.92697 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.93425 171.8
[M+Na]+ 395.91619 172.2
[M-H]- 371.91969 170.6
[M+NH4]+ 390.96079 184.5
[M+K]+ 411.89013 174.2
[M+H-H2O]+ 355.92423 161.7
[M+HCOO]- 417.92517 185.5
[M+CH3COO]- 431.94082 200.5
[M+Na-2H]- 393.90164 159.5
[M]+ 372.92642 170.3
[M]- 372.92752 170.3
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

No patent data available for this compound.