CID 17758920

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

Structural Information

Molecular Formula
C20H16BrNO5S
SMILES
C1=CC=C(C=C1)CNC2=CC=CC(=C2)C3=C(C(=C(S3)C(=O)O)OCC(=O)O)Br
InChI
InChI=1S/C20H16BrNO5S/c21-16-17(27-11-15(23)24)19(20(25)26)28-18(16)13-7-4-8-14(9-13)22-10-12-5-2-1-3-6-12/h1-9,22H,10-11H2,(H,23,24)(H,25,26)
InChIKey
XEQPGVUGYAUMSA-UHFFFAOYSA-N
Compound name
5-[3-(benzylamino)phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

460.99326 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.00054 191.9
[M+Na]+ 483.98248 200.5
[M-H]- 459.98598 201.6
[M+NH4]+ 479.02708 204.5
[M+K]+ 499.95642 187.8
[M+H-H2O]+ 443.99052 190.1
[M+HCOO]- 505.99146 206.4
[M+CH3COO]- 520.00711 222.6
[M+Na-2H]- 481.96793 191.4
[M]+ 460.99271 213.5
[M]- 460.99381 213.5
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