CID 710668

Ox3a

Structural Information

Molecular Formula

C₁₃H₁₃NOS

SMILES

CC1=CC=C(C=C1)CNC(=O)C2=CC=CS2

InChI

InChI=1S/C13H13NOS/c1-10-4-6-11(7-5-10)9-14-13(15)12-3-2-8-16-12/h2-8H,9H2,1H3,(H,14,15)

InChIKey

NUQVSGQAALWHLJ-UHFFFAOYSA-N

Compound name

N-[(4-methylphenyl)methyl]thiophene-2-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 231.0718 Da
Monoisotopic Mass: 3.1
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]+	232.07908	151.6
[M+Na]+	254.06102	159.3
[M-H]-	230.06452	158.8
[M+NH4]+	249.10562	171.6
[M+K]+	270.03496	155.2
[M+H-H2O]+	214.06906	145.0
[M+HCOO]-	276.07000	172.4
[M+CH3COO]-	290.08565	190.0
[M+Na-2H]-	252.04647	153.2
[M]+	231.07125	153.2
[M]-	231.07235	153.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe