CID 13382760

3-tert-butylcyclobut-2-en-1-one

Structural Information

Molecular Formula
C8H12O
SMILES
CC(C)(C)C1=CC(=O)C1
InChI
InChI=1S/C8H12O/c1-8(2,3)6-4-7(9)5-6/h4H,5H2,1-3H3
InChIKey
BRCFXKWYHCFNJG-UHFFFAOYSA-N
Compound name
3-tert-butylcyclobut-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

124.08881 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.096086 122.8
[M+Na]+ 147.078028 130.5
[M-H]- 123.081534 127.2
[M+NH4]+ 142.122633 139.3
[M+K]+ 163.051968 132.8
[M+H-H2O]+ 107.086070 114.1
[M+HCOO]- 169.087011 144.8
[M+CH3COO]- 183.102661 176.3
[M+Na-2H]- 145.063476 129.8
[M]+ 124.08826142 132.7
[M]- 124.08935858 132.7
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

No patent data available for this compound.