CID 592973

298684-44-3

Structural Information

Molecular Formula

C₁₄H₁₄ClNO₂S

SMILES

CC1=C(C=CC(=C1)Cl)OCCNC(=O)C2=CC=CS2

InChI

InChI=1S/C14H14ClNO2S/c1-10-9-11(15)4-5-12(10)18-7-6-16-14(17)13-3-2-8-19-13/h2-5,8-9H,6-7H2,1H3,(H,16,17)

InChIKey

RULQUKFOBAPKKR-UHFFFAOYSA-N

Compound name

N-[2-(4-chloro-2-methylphenoxy)ethyl]thiophene-2-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 295.04337 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]+	296.050646	166.3
[M+Na]+	318.032588	174.9
[M-H]-	294.036094	173.6
[M+NH4]+	313.077193	184.8
[M+K]+	334.006528	169.4
[M+H-H2O]+	278.040630	160.4
[M+HCOO]-	340.041571	182.4
[M+CH3COO]-	354.057221	199.8
[M+Na-2H]-	316.018036	166.4
[M]+	295.04282142	172.1
[M]-	295.04391858	172.1

Literature stripe

literature stripe

Patent stripe

patents stripe