CID 3671992

554405-83-3

Structural Information

Molecular Formula
C15H13BrClNO3S
SMILES
CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)Br)NC(=O)CCl
InChI
InChI=1S/C15H13BrClNO3S/c1-2-21-15(20)12-11(9-6-4-3-5-7-9)13(16)22-14(12)18-10(19)8-17/h3-7H,2,8H2,1H3,(H,18,19)
InChIKey
SXJSGJDYEPMVJO-UHFFFAOYSA-N
Compound name
ethyl 5-bromo-2-[(2-chloroacetyl)amino]-4-phenylthiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.9488 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.956076 176.3
[M+Na]+ 423.938018 188.3
[M-H]- 399.941524 186.2
[M+NH4]+ 418.982623 194.5
[M+K]+ 439.911958 174.6
[M+H-H2O]+ 383.946060 176.3
[M+HCOO]- 445.947001 189.4
[M+CH3COO]- 459.962651 213.6
[M+Na-2H]- 421.923466 176.5
[M]+ 400.94825142 201.1
[M]- 400.94934858 201.1
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.