CID 389285

3,4-ditert-butylcyclobut-3-ene-1,2-dione

Structural Information

Molecular Formula
C12H18O2
SMILES
CC(C)(C)C1=C(C(=O)C1=O)C(C)(C)C
InChI
InChI=1S/C12H18O2/c1-11(2,3)7-8(12(4,5)6)10(14)9(7)13/h1-6H3
InChIKey
NJXACQUMLRHVDZ-UHFFFAOYSA-N
Compound name
3,4-ditert-butylcyclobut-3-ene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

194.13068 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.13796 141.1
[M+Na]+ 217.11990 150.4
[M-H]- 193.12340 146.1
[M+NH4]+ 212.16450 155.6
[M+K]+ 233.09384 151.8
[M+H-H2O]+ 177.12794 132.5
[M+HCOO]- 239.12888 161.8
[M+CH3COO]- 253.14453 190.9
[M+Na-2H]- 215.10535 146.3
[M]+ 194.13013 154.5
[M]- 194.13123 154.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.