CID 11096590

1,4-benzenedicarboxylic acid, butyl methyl ester

Structural Information

Molecular Formula
C13H16O4
SMILES
CCCCOC(=O)C1=CC=C(C=C1)C(=O)OC
InChI
InChI=1S/C13H16O4/c1-3-4-9-17-13(15)11-7-5-10(6-8-11)12(14)16-2/h5-8H,3-4,9H2,1-2H3
InChIKey
QLQUJFWQAAVXQO-UHFFFAOYSA-N
Compound name
4-O-butyl 1-O-methyl benzene-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

95
Patents

236.10486 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.112136 152.4
[M+Na]+ 259.094078 159.1
[M-H]- 235.097584 155.9
[M+NH4]+ 254.138683 170.2
[M+K]+ 275.068018 158.2
[M+H-H2O]+ 219.102120 145.9
[M+HCOO]- 281.103061 175.0
[M+CH3COO]- 295.118711 191.2
[M+Na-2H]- 257.079526 155.4
[M]+ 236.10431142 157.2
[M]- 236.10540858 157.2
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