CID 17759780

4-bromo-3-(carboxymethoxy)-5-[3-(cyclohexylamino)phenyl]thiophene-2-carboxylic acid

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)NC2=CC=CC(=C2)C3=C(C(=C(S3)C(=O)O)OCC(=O)O)Br

InChI

InChI=1S/C19H20BrNO5S/c20-15-16(26-10-14(22)23)18(19(24)25)27-17(15)11-5-4-8-13(9-11)21-12-6-2-1-3-7-12/h4-5,8-9,12,21H,1-3,6-7,10H2,(H,22,23)(H,24,25)

InChIKey

RXDVFLTWXCTCEX-UHFFFAOYSA-N

Compound name

4-bromo-3-(carboxymethoxy)-5-[3-(cyclohexylamino)phenyl]thiophene-2-carboxylic acid

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 4
Patents: 453.02457 Da
Monoisotopic Mass: 5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	454.03185	190.9
[M+Na]+	476.01379	197.2
[M-H]-	452.01729	199.5
[M+NH4]+	471.05839	203.6
[M+K]+	491.98773	185.0
[M+H-H2O]+	436.02183	189.5
[M+HCOO]-	498.02277	201.7
[M+CH3COO]-	512.03842	220.9
[M+Na-2H]-	473.99924	188.4
[M]+	453.02402	208.4
[M]-	453.02512	208.4

Literature stripe

Patent stripe