CID 12357

Butyl thiocyanate

Structural Information

Molecular Formula

SMILES

CCCCSC#N

InChI

InChI=1S/C5H9NS/c1-2-3-4-7-5-6/h2-4H2,1H3

InChIKey

HXNXAEYAXNPLHJ-UHFFFAOYSA-N

Compound name

butyl thiocyanate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 682
Patents: 115.04557 Da
Monoisotopic Mass: 2.0
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]+	116.052846	121.9
[M+Na]+	138.034788	131.7
[M-H]-	114.038294	123.9
[M+NH4]+	133.079393	143.4
[M+K]+	154.008728	131.2
[M+H-H2O]+	98.042830	111.2
[M+HCOO]-	160.043771	137.6
[M+CH3COO]-	174.059421	183.0
[M+Na-2H]-	136.020236	126.2
[M]+	115.04502142	120.1
[M]-	115.04611858	120.1

Literature stripe

literature stripe

Patent stripe

patents stripe