CID 136810

1,3-di-tert-butylbenzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

30
References

11082
Patents

190.17215 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.17943 144.8
[M+Na]+ 213.16137 152.3
[M-H]- 189.16487 148.8
[M+NH4]+ 208.20597 165.4
[M+K]+ 229.13531 150.2
[M+H-H2O]+ 173.16941 140.2
[M+HCOO]- 235.17035 164.7
[M+CH3COO]- 249.18600 187.3
[M+Na-2H]- 211.14682 151.3
[M]+ 190.17160 146.0
[M]- 190.17270 146.0
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