CID 734155

Methyl 2-amino-5-methyl-4-phenylthiophene-3-carboxylate

Structural Information

Molecular Formula
C13H13NO2S
SMILES
CC1=C(C(=C(S1)N)C(=O)OC)C2=CC=CC=C2
InChI
InChI=1S/C13H13NO2S/c1-8-10(9-6-4-3-5-7-9)11(12(14)17-8)13(15)16-2/h3-7H,14H2,1-2H3
InChIKey
AIHYNLWSPTZXGT-UHFFFAOYSA-N
Compound name
methyl 2-amino-5-methyl-4-phenylthiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

247.0667 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.07398 154.8
[M+Na]+ 270.05592 164.0
[M-H]- 246.05942 162.2
[M+NH4]+ 265.10052 174.4
[M+K]+ 286.02986 160.2
[M+H-H2O]+ 230.06396 148.6
[M+HCOO]- 292.06490 175.1
[M+CH3COO]- 306.08055 193.7
[M+Na-2H]- 268.04137 154.2
[M]+ 247.06615 157.7
[M]- 247.06725 157.7
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