CID 99769462

1,3-di-tert-butyl-5-heptylbenzene

Structural Information

Molecular Formula
C21H36
SMILES
CCCCCCCC1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C
InChI
InChI=1S/C21H36/c1-8-9-10-11-12-13-17-14-18(20(2,3)4)16-19(15-17)21(5,6)7/h14-16H,8-13H2,1-7H3
InChIKey
DJFMWXBOTDQZNH-UHFFFAOYSA-N
Compound name
1,3-ditert-butyl-5-heptylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.2817 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.28898 178.6
[M+Na]+ 311.27092 190.4
[M+NH4]+ 306.31552 186.5
[M+K]+ 327.24486 182.3
[M-H]- 287.27442 180.6
[M+Na-2H]- 309.25637 183.7
[M]+ 288.28115 181.2
[M]- 288.28225 181.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.