CID 33711

3-tert-butyltoluene

Structural Information

Molecular Formula

C₁₁H₁₆

SMILES

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

InChI

InChI=1S/C11H16/c1-9-6-5-7-10(8-9)11(2,3)4/h5-8H,1-4H3

InChIKey

JTIAYWZZZOZUTK-UHFFFAOYSA-N

Compound name

1-tert-butyl-3-methylbenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2953
Patents: 148.1252 Da
Monoisotopic Mass: 4.5
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]+	149.132476	131.7
[M+Na]+	171.114418	139.9
[M-H]-	147.117924	135.8
[M+NH4]+	166.159023	153.8
[M+K]+	187.088358	138.1
[M+H-H2O]+	131.122460	127.1
[M+HCOO]-	193.123401	154.2
[M+CH3COO]-	207.139051	178.3
[M+Na-2H]-	169.099866	139.1
[M]+	148.12465142	132.3
[M]-	148.12574858	132.3

Literature stripe

literature stripe

Patent stripe

patents stripe