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]+ 289.288976 176.6
[M+Na]+ 311.270918 182.0
[M-H]- 287.274424 179.6
[M+NH4]+ 306.315523 193.6
[M+K]+ 327.244858 178.2
[M+H-H2O]+ 271.278960 170.8
[M+HCOO]- 333.279901 194.1
[M+CH3COO]- 347.295551 209.5
[M+Na-2H]- 309.256366 178.7
[M]+ 288.28115142 180.7
[M]- 288.28224858 180.7
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

patents stripe