CID 3086423

95823-41-9

Structural Information

Molecular Formula

C₁₅H₁₈O₈

SMILES

CCC(CO)(CO)COC(=O)C1=C(C=C(C=C1)C(=O)O)C(=O)O

InChI

InChI=1S/C15H18O8/c1-2-15(6-16,7-17)8-23-14(22)10-4-3-9(12(18)19)5-11(10)13(20)21/h3-5,16-17H,2,6-8H2,1H3,(H,18,19)(H,20,21)

InChIKey

KDIFDHMYISQIGQ-UHFFFAOYSA-N

Compound name

4-[2,2-bis(hydroxymethyl)butoxycarbonyl]benzene-1,3-dicarboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 326.10016 Da
Monoisotopic Mass: 0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	327.107436	170.0
[M+Na]+	349.089378	174.4
[M-H]-	325.092884	167.9
[M+NH4]+	344.133983	180.8
[M+K]+	365.063318	173.1
[M+H-H2O]+	309.097420	164.1
[M+HCOO]-	371.098361	184.1
[M+CH3COO]-	385.114011	199.2
[M+Na-2H]-	347.074826	169.8
[M]+	326.09961142	172.4
[M]-	326.10070858	172.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe