CID 2759761

Methyl 3-amino-5-(4-methoxyphenyl)thiophene-2-carboxylate

Structural Information

Molecular Formula
C13H13NO3S
SMILES
COC1=CC=C(C=C1)C2=CC(=C(S2)C(=O)OC)N
InChI
InChI=1S/C13H13NO3S/c1-16-9-5-3-8(4-6-9)11-7-10(14)12(18-11)13(15)17-2/h3-7H,14H2,1-2H3
InChIKey
CBUIWNUZMRQRPZ-UHFFFAOYSA-N
Compound name
methyl 3-amino-5-(4-methoxyphenyl)thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

263.0616 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.068876 158.1
[M+Na]+ 286.050818 167.0
[M-H]- 262.054324 165.5
[M+NH4]+ 281.095423 177.0
[M+K]+ 302.024758 163.8
[M+H-H2O]+ 246.058860 151.7
[M+HCOO]- 308.059801 178.7
[M+CH3COO]- 322.075451 195.9
[M+Na-2H]- 284.036266 157.7
[M]+ 263.06105142 162.4
[M]- 263.06214858 162.4
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