CID 12400469

2-tert-butylcyclopentan-1-one

Structural Information

Molecular Formula
C9H16O
SMILES
CC(C)(C)C1CCCC1=O
InChI
InChI=1S/C9H16O/c1-9(2,3)7-5-4-6-8(7)10/h7H,4-6H2,1-3H3
InChIKey
ANTDOKYDMPZASN-UHFFFAOYSA-N
Compound name
2-tert-butylcyclopentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

98
Patents

140.12012 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.127396 131.5
[M+Na]+ 163.109338 138.6
[M-H]- 139.112844 135.0
[M+NH4]+ 158.153943 155.3
[M+K]+ 179.083278 137.7
[M+H-H2O]+ 123.117380 127.4
[M+HCOO]- 185.118321 152.7
[M+CH3COO]- 199.133971 174.1
[M+Na-2H]- 161.094786 135.6
[M]+ 140.11957142 129.8
[M]- 140.12066858 129.8
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