CID 3599405

Di-tert-butylcyclopentadiene

Structural Information

Molecular Formula
C13H22
SMILES
CC(C)(C)C1C=CC(=C1)C(C)(C)C
InChI
InChI=1S/C13H22/c1-12(2,3)10-7-8-11(9-10)13(4,5)6/h7-10H,1-6H3
InChIKey
RADVPPBTEASJRZ-UHFFFAOYSA-N
Compound name
2,5-ditert-butylcyclopenta-1,3-diene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

366
Patents

178.17215 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.17943 143.2
[M+Na]+ 201.16137 151.0
[M-H]- 177.16487 147.2
[M+NH4]+ 196.20597 166.1
[M+K]+ 217.13531 149.3
[M+H-H2O]+ 161.16941 139.2
[M+HCOO]- 223.17035 164.1
[M+CH3COO]- 237.18600 184.4
[M+Na-2H]- 199.14682 148.0
[M]+ 178.17160 144.6
[M]- 178.17270 144.6
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