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]+ 125.09609 122.8
[M+Na]+ 147.07803 130.5
[M-H]- 123.08153 127.2
[M+NH4]+ 142.12263 139.3
[M+K]+ 163.05197 132.8
[M+H-H2O]+ 107.08607 114.1
[M+HCOO]- 169.08701 144.8
[M+CH3COO]- 183.10266 176.3
[M+Na-2H]- 145.06348 129.8
[M]+ 124.08826 132.7
[M]- 124.08936 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.