CID 3008422

Chembl349659

Structural Information

Molecular Formula
C18H12ClNO4S
SMILES
C1=CC=C(C=C1)C2=CC(=C(S2)C(=O)O)NC(=O)OC3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H12ClNO4S/c19-12-6-8-13(9-7-12)24-18(23)20-14-10-15(25-16(14)17(21)22)11-4-2-1-3-5-11/h1-10H,(H,20,23)(H,21,22)
InChIKey
KTPKHNIYXBYFFK-UHFFFAOYSA-N
Compound name
3-[(4-chlorophenoxy)carbonylamino]-5-phenylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

21
Patents

373.01755 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.02483 183.7
[M+Na]+ 396.00677 191.8
[M-H]- 372.01027 193.2
[M+NH4]+ 391.05137 197.8
[M+K]+ 411.98071 185.9
[M+H-H2O]+ 356.01481 177.1
[M+HCOO]- 418.01575 198.2
[M+CH3COO]- 432.03140 210.2
[M+Na-2H]- 393.99222 182.8
[M]+ 373.01700 188.8
[M]- 373.01810 188.8
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

patents stripe