CID 53422778

2,2-dimethylpropane-1,3-diyl phthalate

Structural Information

Molecular Formula
C13H14O4
SMILES
CC1(COC(=O)C2=CC=CC=C2C(=O)OC1)C
InChI
InChI=1S/C13H14O4/c1-13(2)7-16-11(14)9-5-3-4-6-10(9)12(15)17-8-13/h3-6H,7-8H2,1-2H3
InChIKey
ICUVLDRIHMJXMQ-UHFFFAOYSA-N
Compound name
4,4-dimethyl-3,5-dihydro-2,6-benzodioxonine-1,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

234.0892 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.09648 198.3
[M+Na]+ 257.07842 198.7
[M-H]- 233.08192 197.6
[M+NH4]+ 252.12302 197.8
[M+K]+ 273.05236 197.2
[M+H-H2O]+ 217.08646 189.2
[M+HCOO]- 279.08740 198.4
[M+CH3COO]- 293.10305 199.0
[M+Na-2H]- 255.06387 199.7
[M]+ 234.08865 198.0
[M]- 234.08975 198.0
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