CID 98361

4481-30-5

Structural Information

Molecular Formula

C₁₁H₁₆

SMILES

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

InChI

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

InChIKey

NQRMTOKLHZNAQH-UHFFFAOYSA-N

Compound name

3-methylbutan-2-ylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 688
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	133.3
[M+Na]+	171.114418	139.3
[M-H]-	147.117924	136.7
[M+NH4]+	166.159023	154.6
[M+K]+	187.088358	138.0
[M+H-H2O]+	131.122460	127.8
[M+HCOO]-	193.123401	155.2
[M+CH3COO]-	207.139051	179.3
[M+Na-2H]-	169.099866	138.1
[M]+	148.12465142	132.7
[M]-	148.12574858	132.7

Literature stripe

literature stripe

Patent stripe

patents stripe