CID 443036

Thenylchlor

Structural Information

Molecular Formula

C₁₆H₁₈ClNO₂S

SMILES

CC1=C(C(=CC=C1)C)N(CC2=C(C=CS2)OC)C(=O)CCl

InChI

InChI=1S/C16H18ClNO2S/c1-11-5-4-6-12(2)16(11)18(15(19)9-17)10-14-13(20-3)7-8-21-14/h4-8H,9-10H2,1-3H3

InChIKey

KDWQYMVPYJGPHS-UHFFFAOYSA-N

Compound name

2-chloro-N-(2,6-dimethylphenyl)-N-[(3-methoxythiophen-2-yl)methyl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 16897
Patents: 323.07468 Da
Monoisotopic Mass: 3.8
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]+	324.08196	175.2
[M+Na]+	346.06390	183.8
[M-H]-	322.06740	184.0
[M+NH4]+	341.10850	193.5
[M+K]+	362.03784	179.4
[M+H-H2O]+	306.07194	169.0
[M+HCOO]-	368.07288	191.0
[M+CH3COO]-	382.08853	210.3
[M+Na-2H]-	344.04935	173.0
[M]+	323.07413	183.5
[M]-	323.07523	183.5

Literature stripe

literature stripe

Patent stripe

patents stripe