CID 519646

Benzene, (1,3-dimethylbutyl)-

Structural Information

Molecular Formula
C12H18
SMILES
CC(C)CC(C)C1=CC=CC=C1
InChI
InChI=1S/C12H18/c1-10(2)9-11(3)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3
InChIKey
MAUAHKQOJAFLQH-UHFFFAOYSA-N
Compound name
4-methylpentan-2-ylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

458
Patents

162.14085 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.148126 138.0
[M+Na]+ 185.130068 143.7
[M-H]- 161.133574 141.3
[M+NH4]+ 180.174673 158.8
[M+K]+ 201.104008 142.1
[M+H-H2O]+ 145.138110 132.3
[M+HCOO]- 207.139051 159.6
[M+CH3COO]- 221.154701 182.3
[M+Na-2H]- 183.115516 142.3
[M]+ 162.14030142 137.8
[M]- 162.14139858 137.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe