CID 3705216

Ethyl 2-(2-chloropropanamido)-4-phenylthiophene-3-carboxylate

Structural Information

Molecular Formula

C₁₆H₁₆ClNO₃S

SMILES

CCOC(=O)C1=C(SC=C1C2=CC=CC=C2)NC(=O)C(C)Cl

InChI

InChI=1S/C16H16ClNO3S/c1-3-21-16(20)13-12(11-7-5-4-6-8-11)9-22-15(13)18-14(19)10(2)17/h4-10H,3H2,1-2H3,(H,18,19)

InChIKey

WHILVUAIISUSNW-UHFFFAOYSA-N

Compound name

ethyl 2-(2-chloropropanoylamino)-4-phenylthiophene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 337.05396 Da
Monoisotopic Mass: 4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	338.061236	178.0
[M+Na]+	360.043178	185.0
[M-H]-	336.046684	185.2
[M+NH4]+	355.087783	194.5
[M+K]+	376.017118	180.3
[M+H-H2O]+	320.051220	171.9
[M+HCOO]-	382.052161	191.8
[M+CH3COO]-	396.067811	208.1
[M+Na-2H]-	358.028626	175.2
[M]+	337.05341142	184.1
[M]-	337.05450858	184.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.