CID 1661794

374086-71-2

Structural Information

Molecular Formula
C21H17BrClNO4S
SMILES
CCOC(=O)C1=C(SC=C1C2=CC=C(C=C2)Cl)NC(=O)COC3=CC=C(C=C3)Br
InChI
InChI=1S/C21H17BrClNO4S/c1-2-27-21(26)19-17(13-3-7-15(23)8-4-13)12-29-20(19)24-18(25)11-28-16-9-5-14(22)6-10-16/h3-10,12H,2,11H2,1H3,(H,24,25)
InChIKey
IVAWPDDCRXGQSW-UHFFFAOYSA-N
Compound name
ethyl 2-[[2-(4-bromophenoxy)acetyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.975 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.98228 199.8
[M+Na]+ 515.96422 210.6
[M-H]- 491.96772 212.3
[M+NH4]+ 511.00882 214.0
[M+K]+ 531.93816 197.1
[M+H-H2O]+ 475.97226 198.6
[M+HCOO]- 537.97320 212.5
[M+CH3COO]- 551.98885 229.3
[M+Na-2H]- 513.94967 199.0
[M]+ 492.97445 225.9
[M]- 492.97555 225.9
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.