CID 88370

Dimethyl 4-methylphthalate

Structural Information

Molecular Formula
C11H12O4
SMILES
CC1=CC(=C(C=C1)C(=O)OC)C(=O)OC
InChI
InChI=1S/C11H12O4/c1-7-4-5-8(10(12)14-2)9(6-7)11(13)15-3/h4-6H,1-3H3
InChIKey
GICLKLDOSTVQQA-UHFFFAOYSA-N
Compound name
dimethyl 4-methylbenzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

157
Patents

208.07356 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.08084 141.7
[M+Na]+ 231.06278 150.2
[M-H]- 207.06628 146.0
[M+NH4]+ 226.10738 161.0
[M+K]+ 247.03672 149.9
[M+H-H2O]+ 191.07082 136.0
[M+HCOO]- 253.07176 165.0
[M+CH3COO]- 267.08741 186.5
[M+Na-2H]- 229.04823 145.2
[M]+ 208.07301 146.2
[M]- 208.07411 146.2
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