CID 139753

1-tert-butyl-3-ethylbenzene

Structural Information

Molecular Formula
C12H18
SMILES
CCC1=CC(=CC=C1)C(C)(C)C
InChI
InChI=1S/C12H18/c1-5-10-7-6-8-11(9-10)12(2,3)4/h6-9H,5H2,1-4H3
InChIKey
MUJPTTGNHRHIPH-UHFFFAOYSA-N
Compound name
1-tert-butyl-3-ethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

635
Patents

162.14085 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.148126 136.5
[M+Na]+ 185.130068 144.2
[M-H]- 161.133574 140.4
[M+NH4]+ 180.174673 158.0
[M+K]+ 201.104008 142.2
[M+H-H2O]+ 145.138110 131.6
[M+HCOO]- 207.139051 158.6
[M+CH3COO]- 221.154701 181.4
[M+Na-2H]- 183.115516 143.3
[M]+ 162.14030142 137.4
[M]- 162.14139858 137.4
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