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: 363
Patents: 178.17215 Da
Monoisotopic Mass: 4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	179.179426	143.2
[M+Na]+	201.161368	151.0
[M-H]-	177.164874	147.2
[M+NH4]+	196.205973	166.1
[M+K]+	217.135308	149.3
[M+H-H2O]+	161.169410	139.2
[M+HCOO]-	223.170351	164.1
[M+CH3COO]-	237.186001	184.4
[M+Na-2H]-	199.146816	148.0
[M]+	178.17160142	144.6
[M]-	178.17269858	144.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe