CID 203304

Pseudourea, 2-benzyl-1,3-dibutyl-2-thio-, hydrochloride

Structural Information

Molecular Formula

C₁₆H₂₆N₂S

SMILES

CCCCNC(=NCCCC)SCC1=CC=CC=C1

InChI

InChI=1S/C16H26N2S/c1-3-5-12-17-16(18-13-6-4-2)19-14-15-10-8-7-9-11-15/h7-11H,3-6,12-14H2,1-2H3,(H,17,18)

InChIKey

RILCZMNMTWNMHC-UHFFFAOYSA-N

Compound name

benzyl N,N'-dibutylcarbamimidothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 278.18167 Da
Monoisotopic Mass: 4.6
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]+	279.188946	168.6
[M+Na]+	301.170888	172.1
[M-H]-	277.174394	172.2
[M+NH4]+	296.215493	185.3
[M+K]+	317.144828	167.9
[M+H-H2O]+	261.178930	160.4
[M+HCOO]-	323.179871	188.1
[M+CH3COO]-	337.195521	206.5
[M+Na-2H]-	299.156336	169.9
[M]+	278.18112142	171.9
[M]-	278.18221858	171.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe