CID 80212

1,1-dichloro-3,3-dimethylbutane

Structural Information

Molecular Formula

C₆H₁₂Cl₂

SMILES

CC(C)(C)CC(Cl)Cl

InChI

InChI=1S/C6H12Cl2/c1-6(2,3)4-5(7)8/h5H,4H2,1-3H3

InChIKey

BLRPQFOUUPCTED-UHFFFAOYSA-N

Compound name

1,1-dichloro-3,3-dimethylbutane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 56
Patents: 154.0316 Da
Monoisotopic Mass: 3.7
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]+	155.03888	129.8
[M+Na]+	177.02082	138.4
[M-H]-	153.02432	129.8
[M+NH4]+	172.06542	152.4
[M+K]+	192.99476	135.1
[M+H-H2O]+	137.02886	127.9
[M+HCOO]-	199.02980	141.5
[M+CH3COO]-	213.04545	176.7
[M+Na-2H]-	175.00627	135.1
[M]+	154.03105	132.3
[M]-	154.03215	132.3

Literature stripe

literature stripe

Patent stripe

patents stripe