CID 6480729

Chembl191697

Structural Information

Molecular Formula
C16H10INO4S
SMILES
COC(=O)C1=CC2=C(S1)C(=O)C=C(C2=O)NC3=CC=C(C=C3)I
InChI
InChI=1S/C16H10INO4S/c1-22-16(21)13-6-10-14(20)11(7-12(19)15(10)23-13)18-9-4-2-8(17)3-5-9/h2-7,18H,1H3
InChIKey
MVASHEBPVLGXKN-UHFFFAOYSA-N
Compound name
methyl 5-(4-iodoanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

438.93753 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.94481 182.0
[M+Na]+ 461.92675 184.2
[M-H]- 437.93025 183.0
[M+NH4]+ 456.97135 194.2
[M+K]+ 477.90069 185.8
[M+H-H2O]+ 421.93479 171.9
[M+HCOO]- 483.93573 195.7
[M+CH3COO]- 497.95138 216.2
[M+Na-2H]- 459.91220 170.7
[M]+ 438.93698 183.7
[M]- 438.93808 183.7
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.