CID 84819

3,5-di-tert-butyltoluene

Structural Information

Molecular Formula
C15H24
SMILES
CC1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C
InChI
InChI=1S/C15H24/c1-11-8-12(14(2,3)4)10-13(9-11)15(5,6)7/h8-10H,1-7H3
InChIKey
WIXDSJRJFDWTNY-UHFFFAOYSA-N
Compound name
1,3-ditert-butyl-5-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1738
Patents

204.1878 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.19508 148.2
[M+Na]+ 227.17702 156.2
[M-H]- 203.18052 152.5
[M+NH4]+ 222.22162 168.7
[M+K]+ 243.15096 154.0
[M+H-H2O]+ 187.18506 143.8
[M+HCOO]- 249.18600 167.9
[M+CH3COO]- 263.20165 191.4
[M+Na-2H]- 225.16247 153.7
[M]+ 204.18725 150.2
[M]- 204.18835 150.2
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