CID 53913383

198625-32-0

Structural Information

Molecular Formula
C17H14O5
SMILES
CC1=CC(=C(C=C1)C)C(=O)C2=CC(=C(C=C2)C(=O)O)C(=O)O
InChI
InChI=1S/C17H14O5/c1-9-3-4-10(2)13(7-9)15(18)11-5-6-12(16(19)20)14(8-11)17(21)22/h3-8H,1-2H3,(H,19,20)(H,21,22)
InChIKey
IFJBOTRWSLRSCA-UHFFFAOYSA-N
Compound name
4-(2,5-dimethylbenzoyl)phthalic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

298.08414 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.09142 164.1
[M+Na]+ 321.07336 171.7
[M-H]- 297.07686 169.0
[M+NH4]+ 316.11796 177.8
[M+K]+ 337.04730 168.6
[M+H-H2O]+ 281.08140 157.2
[M+HCOO]- 343.08234 183.0
[M+CH3COO]- 357.09799 201.8
[M+Na-2H]- 319.05881 163.5
[M]+ 298.08359 165.4
[M]- 298.08469 165.4
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