CID 73242

Ethyl 2-amino-4-phenylthiophene-3-carboxylate

Structural Information

Molecular Formula
C13H13NO2S
SMILES
CCOC(=O)C1=C(SC=C1C2=CC=CC=C2)N
InChI
InChI=1S/C13H13NO2S/c1-2-16-13(15)11-10(8-17-12(11)14)9-6-4-3-5-7-9/h3-8H,2,14H2,1H3
InChIKey
WYTHTMKMOSPACP-UHFFFAOYSA-N
Compound name
ethyl 2-amino-4-phenylthiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

190
Patents

247.0667 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.073976 155.2
[M+Na]+ 270.055918 163.5
[M-H]- 246.059424 162.2
[M+NH4]+ 265.100523 174.5
[M+K]+ 286.029858 159.7
[M+H-H2O]+ 230.063960 148.7
[M+HCOO]- 292.064901 175.6
[M+CH3COO]- 306.080551 192.5
[M+Na-2H]- 268.041366 155.2
[M]+ 247.06615142 157.6
[M]- 247.06724858 157.6
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

patents stripe