CID 728907

N-[2-(3,4-diethoxyphenyl)ethyl]thiophene-2-carboxamide

Structural Information

Molecular Formula
C17H21NO3S
SMILES
CCOC1=C(C=C(C=C1)CCNC(=O)C2=CC=CS2)OCC
InChI
InChI=1S/C17H21NO3S/c1-3-20-14-8-7-13(12-15(14)21-4-2)9-10-18-17(19)16-6-5-11-22-16/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,18,19)
InChIKey
PWAJDMSZGVJSQE-UHFFFAOYSA-N
Compound name
N-[2-(3,4-diethoxyphenyl)ethyl]thiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

1
Patents

319.1242 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.131476 175.8
[M+Na]+ 342.113418 182.1
[M-H]- 318.116924 182.6
[M+NH4]+ 337.158023 192.3
[M+K]+ 358.087358 178.3
[M+H-H2O]+ 302.121460 168.3
[M+HCOO]- 364.122401 195.7
[M+CH3COO]- 378.138051 207.1
[M+Na-2H]- 340.098866 175.1
[M]+ 319.12365142 182.0
[M]- 319.12474858 182.0
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