CID 2363668

91076-96-9

Structural Information

Molecular Formula
C13H12BrNO2S
SMILES
CCOC(=O)C1=C(C=C(S1)C2=CC=C(C=C2)Br)N
InChI
InChI=1S/C13H12BrNO2S/c1-2-17-13(16)12-10(15)7-11(18-12)8-3-5-9(14)6-4-8/h3-7H,2,15H2,1H3
InChIKey
JKLWLDQXFCTDSF-UHFFFAOYSA-N
Compound name
ethyl 3-amino-5-(4-bromophenyl)thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

324.9772 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.98448 157.0
[M+Na]+ 347.96642 159.4
[M+NH4]+ 343.01102 161.8
[M+K]+ 363.94036 159.4
[M-H]- 323.96992 159.2
[M+Na-2H]- 345.95187 160.4
[M]+ 324.97665 157.1
[M]- 324.97775 157.1
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

No patent data available for this compound.