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

24
Patents

233.05106 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.058336 150.7
[M+Na]+ 256.040278 159.5
[M-H]- 232.043784 157.9
[M+NH4]+ 251.084883 170.6
[M+K]+ 272.014218 155.9
[M+H-H2O]+ 216.048320 144.4
[M+HCOO]- 278.049261 171.4
[M+CH3COO]- 292.064911 189.5
[M+Na-2H]- 254.025726 151.2
[M]+ 233.05051142 152.8
[M]- 233.05160858 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