CID 13877

Neopentylbenzene

Structural Information

Molecular Formula

C₁₁H₁₆

SMILES

CC(C)(C)CC1=CC=CC=C1

InChI

InChI=1S/C11H16/c1-11(2,3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3

InChIKey

CJGXJKVMUHXVHL-UHFFFAOYSA-N

Compound name

2,2-dimethylpropylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 5751
Patents: 148.1252 Da
Monoisotopic Mass: 4.3
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]+	149.132476	132.7
[M+Na]+	171.114418	139.9
[M-H]-	147.117924	136.4
[M+NH4]+	166.159023	154.5
[M+K]+	187.088358	138.1
[M+H-H2O]+	131.122460	127.8
[M+HCOO]-	193.123401	155.2
[M+CH3COO]-	207.139051	177.3
[M+Na-2H]-	169.099866	140.7
[M]+	148.12465142	132.9
[M]-	148.12574858	132.9

Literature stripe

literature stripe

Patent stripe

patents stripe