CID 2759782

Methyl 3-amino-4-phenylthiophene-2-carboxylate

Structural Information

Molecular Formula
C12H11NO2S
SMILES
COC(=O)C1=C(C(=CS1)C2=CC=CC=C2)N
InChI
InChI=1S/C12H11NO2S/c1-15-12(14)11-10(13)9(7-16-11)8-5-3-2-4-6-8/h2-7H,13H2,1H3
InChIKey
UKWKMKNACSKDCN-UHFFFAOYSA-N
Compound name
methyl 3-amino-4-phenylthiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
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

No literature data available for this compound.

Patent stripe

patents stripe