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]+ 401.95608 176.3
[M+Na]+ 423.93802 188.3
[M-H]- 399.94152 186.2
[M+NH4]+ 418.98262 194.5
[M+K]+ 439.91196 174.6
[M+H-H2O]+ 383.94606 176.3
[M+HCOO]- 445.94700 189.4
[M+CH3COO]- 459.96265 213.6
[M+Na-2H]- 421.92347 176.5
[M]+ 400.94825 201.1
[M]- 400.94935 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.