CID 733162

Ethyl 2-amino-4-(4-bromophenyl)-5-methylthiophene-3-carboxylate

Structural Information

Molecular Formula
C14H14BrNO2S
SMILES
CCOC(=O)C1=C(SC(=C1C2=CC=C(C=C2)Br)C)N
InChI
InChI=1S/C14H14BrNO2S/c1-3-18-14(17)12-11(8(2)19-13(12)16)9-4-6-10(15)7-5-9/h4-7H,3,16H2,1-2H3
InChIKey
MFVVINYQHDGNMM-UHFFFAOYSA-N
Compound name
ethyl 2-amino-4-(4-bromophenyl)-5-methylthiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

338.99286 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.00014 164.3
[M+Na]+ 361.98208 176.8
[M-H]- 337.98558 174.0
[M+NH4]+ 357.02668 184.1
[M+K]+ 377.95602 164.1
[M+H-H2O]+ 321.99012 163.6
[M+HCOO]- 383.99106 181.9
[M+CH3COO]- 398.00671 206.7
[M+Na-2H]- 359.96753 164.4
[M]+ 338.99231 186.1
[M]- 338.99341 186.1
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

patents stripe