CID 5278714

Chembl195108

Structural Information

Molecular Formula
C17H15IN2O4S
SMILES
C1=CC=C(C(=C1)C(=O)NCCOC(=S)NC2=CC=C(C=C2)I)C(=O)O
InChI
InChI=1S/C17H15IN2O4S/c18-11-5-7-12(8-6-11)20-17(25)24-10-9-19-15(21)13-3-1-2-4-14(13)16(22)23/h1-8H,9-10H2,(H,19,21)(H,20,25)(H,22,23)
InChIKey
WFKJIKUXIOTYAM-UHFFFAOYSA-N
Compound name
2-[2-[(4-iodophenyl)carbamothioyloxy]ethylcarbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

469.97974 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.98702 201.7
[M+Na]+ 492.96896 198.5
[M-H]- 468.97246 199.0
[M+NH4]+ 488.01356 207.9
[M+K]+ 508.94290 199.9
[M+H-H2O]+ 452.97700 189.1
[M+HCOO]- 514.97794 212.9
[M+CH3COO]- 528.99359 220.7
[M+Na-2H]- 490.95441 188.6
[M]+ 469.97919 199.7
[M]- 469.98029 199.7
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

No patent data available for this compound.