CID 633714

Tert-butylcyclopentadiene

Structural Information

Molecular Formula
C9H14
SMILES
CC(C)(C)C1=CC=CC1
InChI
InChI=1S/C9H14/c1-9(2,3)8-6-4-5-7-8/h4-6H,7H2,1-3H3
InChIKey
NWFVDKHZNWEXAD-UHFFFAOYSA-N
Compound name
1-tert-butylcyclopenta-1,3-diene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1145
Patents

122.10955 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 123.116826 126.4
[M+Na]+ 145.098768 134.4
[M-H]- 121.102274 130.3
[M+NH4]+ 140.143373 150.9
[M+K]+ 161.072708 133.2
[M+H-H2O]+ 105.106810 122.1
[M+HCOO]- 167.107751 150.1
[M+CH3COO]- 181.123401 171.4
[M+Na-2H]- 143.084216 133.0
[M]+ 122.10900142 126.5
[M]- 122.11009858 126.5
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