CID 7130995

Ethyl 3-amino-5-{[1,1'-biphenyl]-4-yl}thiophene-2-carboxylate

Structural Information

Molecular Formula
C19H17NO2S
SMILES
CCOC(=O)C1=C(C=C(S1)C2=CC=C(C=C2)C3=CC=CC=C3)N
InChI
InChI=1S/C19H17NO2S/c1-2-22-19(21)18-16(20)12-17(23-18)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-12H,2,20H2,1H3
InChIKey
FQTFOVORLZHBBH-UHFFFAOYSA-N
Compound name
ethyl 3-amino-5-(4-phenylphenyl)thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.098 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.10528 176.3
[M+Na]+ 346.08722 184.3
[M-H]- 322.09072 186.4
[M+NH4]+ 341.13182 192.4
[M+K]+ 362.06116 178.7
[M+H-H2O]+ 306.09526 168.6
[M+HCOO]- 368.09620 196.3
[M+CH3COO]- 382.11185 188.0
[M+Na-2H]- 344.07267 175.2
[M]+ 323.09745 178.8
[M]- 323.09855 178.8
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.