CID 89971

Dimethyl 4-methylisophthalate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

122
Patents

208.07356 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.080836 141.7
[M+Na]+ 231.062778 150.2
[M-H]- 207.066284 146.0
[M+NH4]+ 226.107383 161.0
[M+K]+ 247.036718 149.9
[M+H-H2O]+ 191.070820 136.0
[M+HCOO]- 253.071761 165.0
[M+CH3COO]- 267.087411 186.5
[M+Na-2H]- 229.048226 145.2
[M]+ 208.07301142 146.2
[M]- 208.07410858 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

No literature data available for this compound.

Patent stripe

patents stripe