CID 7366

Tert-butylbenzene

Structural Information

Molecular Formula

C₁₀H₁₄

SMILES

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

InChI

InChI=1S/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3

InChIKey

YTZKOQUCBOVLHL-UHFFFAOYSA-N

Compound name

tert-butylbenzene

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 90
References: 86357
Patents: 134.10954 Da
Monoisotopic Mass: 4.1
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]+	135.11682	127.9
[M+Na]+	157.09876	135.6
[M-H]-	133.10226	131.9
[M+NH4]+	152.14336	150.3
[M+K]+	173.07270	134.1
[M+H-H2O]+	117.10680	123.2
[M+HCOO]-	179.10774	150.8
[M+CH3COO]-	193.12339	174.2
[M+Na-2H]-	155.08421	136.5
[M]+	134.10899	127.8
[M]-	134.11009	127.8

Literature stripe

literature stripe

Patent stripe

patents stripe