CID 20389236

25474-41-3

Structural Information

Molecular Formula

C₁₈H₂₁NO₂S

SMILES

CCC(C)C1=CC(=CC=C1)OC(=O)N(C)SC2=CC=CC=C2

InChI

InChI=1S/C18H21NO2S/c1-4-14(2)15-9-8-10-16(13-15)21-18(20)19(3)22-17-11-6-5-7-12-17/h5-14H,4H2,1-3H3

InChIKey

AAZGQKRJFDNXHR-UHFFFAOYSA-N

Compound name

(3-butan-2-ylphenyl) N-methyl-N-phenylsulfanylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 15
Patents: 315.1293 Da
Monoisotopic Mass: 5.3
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]+	316.13658	175.3
[M+Na]+	338.11852	180.2
[M-H]-	314.12202	182.8
[M+NH4]+	333.16312	190.3
[M+K]+	354.09246	177.2
[M+H-H2O]+	298.12656	166.8
[M+HCOO]-	360.12750	193.2
[M+CH3COO]-	374.14315	210.6
[M+Na-2H]-	336.10397	175.2
[M]+	315.12875	179.6
[M]-	315.12985	179.6

Literature stripe

literature stripe

Patent stripe

patents stripe