CID 2787466

302950-11-4

Structural Information

Molecular Formula

C₂₁H₂₆N₂O₂S

SMILES

CC1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)C3=CC=C(C=C3)C(C)(C)C

InChI

InChI=1S/C21H26N2O2S/c1-12-5-10-15-16(11-12)26-20(17(15)18(22)24)23-19(25)13-6-8-14(9-7-13)21(2,3)4/h6-9,12H,5,10-11H2,1-4H3,(H2,22,24)(H,23,25)

InChIKey

DUPIQORRSLJOEJ-UHFFFAOYSA-N

Compound name

2-[(4-tert-butylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 370.1715 Da
Monoisotopic Mass: 5.5
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]+	371.178776	190.1
[M+Na]+	393.160718	195.0
[M-H]-	369.164224	196.7
[M+NH4]+	388.205323	205.1
[M+K]+	409.134658	190.3
[M+H-H2O]+	353.168760	183.6
[M+HCOO]-	415.169701	203.1
[M+CH3COO]-	429.185351	222.2
[M+Na-2H]-	391.146166	187.5
[M]+	370.17095142	189.8
[M]-	370.17204858	189.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.