CID 3019602

5-isopropyl-4-methylphthalic anhydride

Structural Information

Molecular Formula
C12H12O3
SMILES
CC1=CC2=C(C=C1C(C)C)C(=O)OC2=O
InChI
InChI=1S/C12H12O3/c1-6(2)8-5-10-9(4-7(8)3)11(13)15-12(10)14/h4-6H,1-3H3
InChIKey
HARMCMJYOSSBBK-UHFFFAOYSA-N
Compound name
5-methyl-6-propan-2-yl-2-benzofuran-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

204.07864 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.085916 140.8
[M+Na]+ 227.067858 151.3
[M-H]- 203.071364 147.0
[M+NH4]+ 222.112463 162.3
[M+K]+ 243.041798 150.0
[M+H-H2O]+ 187.075900 136.4
[M+HCOO]- 249.076841 162.7
[M+CH3COO]- 263.092491 188.1
[M+Na-2H]- 225.053306 144.4
[M]+ 204.07809142 144.4
[M]- 204.07918858 144.4
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

patents stripe