CID 155973513

1-chloro-4-isocyanato-4-methylpentane

Structural Information

Molecular Formula

C₇H₁₂ClNO

SMILES

CC(C)(CCCCl)N=C=O

InChI

InChI=1S/C7H12ClNO/c1-7(2,9-6-10)4-3-5-8/h3-5H2,1-2H3

InChIKey

GUIMLPYCGGGCNU-UHFFFAOYSA-N

Compound name

1-chloro-4-isocyanato-4-methylpentane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 161.06075 Da
Monoisotopic Mass: 2.9
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]+	162.06803	133.7
[M+Na]+	184.04997	144.4
[M+NH4]+	179.09457	141.7
[M+K]+	200.02391	138.1
[M-H]-	160.05347	133.4
[M+Na-2H]-	182.03542	138.2
[M]+	161.06020	135.3
[M]-	161.06130	135.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.