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 176.6
[M+Na]+ 311.27092 182.0
[M-H]- 287.27442 179.6
[M+NH4]+ 306.31552 193.6
[M+K]+ 327.24486 178.2
[M+H-H2O]+ 271.27896 170.8
[M+HCOO]- 333.27990 194.1
[M+CH3COO]- 347.29555 209.5
[M+Na-2H]- 309.25637 178.7
[M]+ 288.28115 180.7
[M]- 288.28225 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