CID 705256

Methyl 2-amino-5-phenylthiophene-3-carboxylate

Structural Information

Molecular Formula
C12H11NO2S
SMILES
COC(=O)C1=C(SC(=C1)C2=CC=CC=C2)N
InChI
InChI=1S/C12H11NO2S/c1-15-12(14)9-7-10(16-11(9)13)8-5-3-2-4-6-8/h2-7H,13H2,1H3
InChIKey
QKYRXLPXSJZIQM-UHFFFAOYSA-N
Compound name
methyl 2-amino-5-phenylthiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

242
Patents

233.05106 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.05834 150.7
[M+Na]+ 256.04028 159.5
[M-H]- 232.04378 157.9
[M+NH4]+ 251.08488 170.6
[M+K]+ 272.01422 155.9
[M+H-H2O]+ 216.04832 144.4
[M+HCOO]- 278.04926 171.4
[M+CH3COO]- 292.06491 189.5
[M+Na-2H]- 254.02573 151.2
[M]+ 233.05051 152.8
[M]- 233.05161 152.8
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