CID 91917

2-isopropyl-2,3-dimethylbutyronitrile

Structural Information

Molecular Formula

C₉H₁₇N

SMILES

CC(C)C(C)(C#N)C(C)C

InChI

InChI=1S/C9H17N/c1-7(2)9(5,6-10)8(3)4/h7-8H,1-5H3

InChIKey

XSQHUYDRSDBCHN-UHFFFAOYSA-N

Compound name

2,3-dimethyl-2-propan-2-ylbutanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3926
Patents: 139.1361 Da
Monoisotopic Mass: 3.0
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]+	140.143376	134.1
[M+Na]+	162.125318	142.0
[M-H]-	138.128824	135.2
[M+NH4]+	157.169923	154.0
[M+K]+	178.099258	142.1
[M+H-H2O]+	122.133360	123.6
[M+HCOO]-	184.134301	150.5
[M+CH3COO]-	198.149951	192.1
[M+Na-2H]-	160.110766	137.8
[M]+	139.13555142	129.8
[M]-	139.13664858	129.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe