CID 116404

Thiocyanic acid, 5-chloropentyl ester

Structural Information

Molecular Formula

C₆H₁₀ClNS

SMILES

C(CCSC#N)CCCl

InChI

InChI=1S/C6H10ClNS/c7-4-2-1-3-5-9-6-8/h1-5H2

InChIKey

LDMOQCCSGVYFGA-UHFFFAOYSA-N

Compound name

5-chloropentyl thiocyanate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 163.02225 Da
Monoisotopic Mass: 2.4
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]+	164.02953	131.3
[M+Na]+	186.01147	141.5
[M-H]-	162.01497	133.0
[M+NH4]+	181.05607	151.8
[M+K]+	201.98541	138.6
[M+H-H2O]+	146.01951	121.4
[M+HCOO]-	208.02045	142.7
[M+CH3COO]-	222.03610	189.1
[M+Na-2H]-	183.99692	134.8
[M]+	163.02170	131.2
[M]-	163.02280	131.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe