CID 39696

50539-72-5

Structural Information

Molecular Formula

C₂₁H₂₅NO₃S

SMILES

CC(C)C1=CC=CC=C1SN(C)C(=O)OC2=CC=CC3=C2OC(C3)(C)C

InChI

InChI=1S/C21H25NO3S/c1-14(2)16-10-6-7-12-18(16)26-22(5)20(23)24-17-11-8-9-15-13-21(3,4)25-19(15)17/h6-12,14H,13H2,1-5H3

InChIKey

AEMRNFFLKCWSDL-UHFFFAOYSA-N

Compound name

(2,2-dimethyl-3H-1-benzofuran-7-yl) N-methyl-N-(2-propan-2-ylphenyl)sulfanylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 371.15552 Da
Monoisotopic Mass: 5.7
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]+	372.162796	189.9
[M+Na]+	394.144738	196.5
[M-H]-	370.148244	199.4
[M+NH4]+	389.189343	206.7
[M+K]+	410.118678	195.1
[M+H-H2O]+	354.152780	183.2
[M+HCOO]-	416.153721	205.4
[M+CH3COO]-	430.169371	221.3
[M+Na-2H]-	392.130186	189.3
[M]+	371.15497142	196.9
[M]-	371.15606858	196.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe