CID 16771598

5-(2-iodobenzamido)-3-methylthiophene-2-carboxylic acid

Structural Information

Molecular Formula
C13H10INO3S
SMILES
CC1=C(SC(=C1)NC(=O)C2=CC=CC=C2I)C(=O)O
InChI
InChI=1S/C13H10INO3S/c1-7-6-10(19-11(7)13(17)18)15-12(16)8-4-2-3-5-9(8)14/h2-6H,1H3,(H,15,16)(H,17,18)
InChIKey
GTWWWZCTYNKQOO-UHFFFAOYSA-N
Compound name
5-[(2-iodobenzoyl)amino]-3-methylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.9426 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.94988 175.4
[M+Na]+ 409.93182 176.2
[M-H]- 385.93532 174.4
[M+NH4]+ 404.97642 187.8
[M+K]+ 425.90576 178.0
[M+H-H2O]+ 369.93986 165.3
[M+HCOO]- 431.94080 188.7
[M+CH3COO]- 445.95645 204.5
[M+Na-2H]- 407.91727 162.0
[M]+ 386.94205 174.6
[M]- 386.94315 174.6
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.