CID 13895

1,4-di-tert-butylbenzene

Structural Information

Molecular Formula
C14H22
SMILES
CC(C)(C)C1=CC=C(C=C1)C(C)(C)C
InChI
InChI=1S/C14H22/c1-13(2,3)11-7-9-12(10-8-11)14(4,5)6/h7-10H,1-6H3
InChIKey
OOWNNCMFKFBNOF-UHFFFAOYSA-N
Compound name
1,4-ditert-butylbenzene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

8
References

2264
Patents

190.17215 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.17943 147.5
[M+Na]+ 213.16137 160.4
[M+NH4]+ 208.20597 156.6
[M+K]+ 229.13531 153.7
[M-H]- 189.16487 149.7
[M+Na-2H]- 211.14682 154.7
[M]+ 190.17160 150.3
[M]- 190.17270 150.3
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