CID 78824

Pentamethylbenzonitrile

Structural Information

Molecular Formula

C₁₂H₁₅N

SMILES

CC1=C(C(=C(C(=C1C)C)C#N)C)C

InChI

InChI=1S/C12H15N/c1-7-8(2)10(4)12(6-13)11(5)9(7)3/h1-5H3

InChIKey

NCDPYDGGUAKABA-UHFFFAOYSA-N

Compound name

2,3,4,5,6-pentamethylbenzonitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 19
Patents: 173.12045 Da
Monoisotopic Mass: 3.5
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]+	174.127726	135.5
[M+Na]+	196.109668	148.2
[M-H]-	172.113174	140.3
[M+NH4]+	191.154273	155.4
[M+K]+	212.083608	145.0
[M+H-H2O]+	156.117710	124.6
[M+HCOO]-	218.118651	155.8
[M+CH3COO]-	232.134301	199.1
[M+Na-2H]-	194.095116	139.0
[M]+	173.11990142	133.3
[M]-	173.12099858	133.3

Literature stripe

literature stripe

Patent stripe

patents stripe