CID 122930

4-tert-butylphthalic anhydride

Structural Information

Molecular Formula
C12H12O3
SMILES
CC(C)(C)C1=CC2=C(C=C1)C(=O)OC2=O
InChI
InChI=1S/C12H12O3/c1-12(2,3)7-4-5-8-9(6-7)11(14)15-10(8)13/h4-6H,1-3H3
InChIKey
YLJYVKLZVHWUCT-UHFFFAOYSA-N
Compound name
5-tert-butyl-2-benzofuran-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

626
Patents

204.07864 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.085916 141.2
[M+Na]+ 227.067858 151.6
[M-H]- 203.071364 147.3
[M+NH4]+ 222.112463 162.7
[M+K]+ 243.041798 150.3
[M+H-H2O]+ 187.075900 137.2
[M+HCOO]- 249.076841 162.6
[M+CH3COO]- 263.092491 185.6
[M+Na-2H]- 225.053306 147.6
[M]+ 204.07809142 144.5
[M]- 204.07918858 144.5
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