CID 26725

1,1,3,3-tetramethylbutyl isocyanide

Structural Information

Molecular Formula

C₉H₁₇N

SMILES

CC(C)(C)CC(C)(C)[N+]#[C-]

InChI

InChI=1S/C9H17N/c1-8(2,3)7-9(4,5)10-6/h7H2,1-5H3

InChIKey

YVPXQMYCTGCWBE-UHFFFAOYSA-N

Compound name

2-isocyano-2,4,4-trimethylpentane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 601
Patents: 139.1361 Da
Monoisotopic Mass: 2.6
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]+	140.14338	140.1
[M+Na]+	162.12532	148.8
[M-H]-	138.12882	140.3
[M+NH4]+	157.16992	159.6
[M+K]+	178.09926	143.6
[M+H-H2O]+	122.13336	135.0
[M+HCOO]-	184.13430	156.2
[M+CH3COO]-	198.14995	181.8
[M+Na-2H]-	160.11077	147.6
[M]+	139.13555	133.3
[M]-	139.13665	133.3

Literature stripe

literature stripe

Patent stripe

patents stripe