CID 8105872

Ethyl 3-methyl-5-(n'-methylbenzeneimidamido)thiophene-2-carboxylate

Structural Information

Molecular Formula

C₁₆H₁₈N₂O₂S

SMILES

CCOC(=O)C1=C(C=C(S1)NC(=NC)C2=CC=CC=C2)C

InChI

InChI=1S/C16H18N2O2S/c1-4-20-16(19)14-11(2)10-13(21-14)18-15(17-3)12-8-6-5-7-9-12/h5-10H,4H2,1-3H3,(H,17,18)

InChIKey

MKAYROOSQUHAFU-UHFFFAOYSA-N

Compound name

ethyl 3-methyl-5-[(N-methyl-C-phenylcarbonimidoyl)amino]thiophene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 302.1089 Da
Monoisotopic Mass: 3.9
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]+	303.116176	172.2
[M+Na]+	325.098118	178.7
[M-H]-	301.101624	180.6
[M+NH4]+	320.142723	189.8
[M+K]+	341.072058	175.3
[M+H-H2O]+	285.106160	164.4
[M+HCOO]-	347.107101	193.7
[M+CH3COO]-	361.122751	208.3
[M+Na-2H]-	323.083566	171.6
[M]+	302.10835142	176.3
[M]-	302.10944858	176.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.