CID 15089

1,3,5-tri-tert-butylbenzene

Structural Information

Molecular Formula
C18H30
SMILES
CC(C)(C)C1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C
InChI
InChI=1S/C18H30/c1-16(2,3)13-10-14(17(4,5)6)12-15(11-13)18(7,8)9/h10-12H,1-9H3
InChIKey
GUFMBISUSZUUCB-UHFFFAOYSA-N
Compound name
1,3,5-tritert-butylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

19
References

2312
Patents

246.23476 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.24204 160.2
[M+Na]+ 269.22398 167.4
[M-H]- 245.22748 164.2
[M+NH4]+ 264.26858 179.0
[M+K]+ 285.19792 165.0
[M+H-H2O]+ 229.23202 155.7
[M+HCOO]- 291.23296 177.2
[M+CH3COO]- 305.24861 200.4
[M+Na-2H]- 267.20943 165.1
[M]+ 246.23421 162.6
[M]- 246.23531 162.6
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