CID 576929

1-ethyl-4-isobutylbenzene

Structural Information

Molecular Formula
C12H18
SMILES
CCC1=CC=C(C=C1)CC(C)C
InChI
InChI=1S/C12H18/c1-4-11-5-7-12(8-6-11)9-10(2)3/h5-8,10H,4,9H2,1-3H3
InChIKey
FMHWAAZOTFVMKR-UHFFFAOYSA-N
Compound name
1-ethyl-4-(2-methylpropyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

531
Patents

162.14085 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.148126 136.9
[M+Na]+ 185.130068 143.8
[M-H]- 161.133574 140.5
[M+NH4]+ 180.174673 158.1
[M+K]+ 201.104008 141.8
[M+H-H2O]+ 145.138110 131.4
[M+HCOO]- 207.139051 159.6
[M+CH3COO]- 221.154701 182.5
[M+Na-2H]- 183.115516 141.8
[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