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

literature stripe

Patent stripe

patents stripe