CID 162654

S-benzyl dibutylthiocarbamate

Structural Information

Molecular Formula

C₁₆H₂₅NOS

SMILES

CCCCN(CCCC)C(=O)SCC1=CC=CC=C1

InChI

InChI=1S/C16H25NOS/c1-3-5-12-17(13-6-4-2)16(18)19-14-15-10-8-7-9-11-15/h7-11H,3-6,12-14H2,1-2H3

InChIKey

LBMGTDVXBJTJHB-UHFFFAOYSA-N

Compound name

S-benzyl N,N-dibutylcarbamothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 38
Patents: 279.16568 Da
Monoisotopic Mass: 4.7
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]+	280.17296	169.3
[M+Na]+	302.15490	173.2
[M-H]-	278.15840	173.1
[M+NH4]+	297.19950	186.1
[M+K]+	318.12884	170.2
[M+H-H2O]+	262.16294	161.5
[M+HCOO]-	324.16388	187.0
[M+CH3COO]-	338.17953	205.1
[M+Na-2H]-	300.14035	169.0
[M]+	279.16513	174.3
[M]-	279.16623	174.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe