CID 18424020

Schembl319947

Structural Information

Molecular Formula

C₁₂H₁₄O₆

SMILES

CC(O)OC(=O)C1=CC=C(C=C1)C(=O)OC(C)O

InChI

InChI=1S/C12H14O6/c1-7(13)17-11(15)9-3-5-10(6-4-9)12(16)18-8(2)14/h3-8,13-14H,1-2H3

InChIKey

PSRMAFCMSRBSAM-UHFFFAOYSA-N

Compound name

bis(1-hydroxyethyl) benzene-1,4-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1536
Patents: 254.07904 Da
Monoisotopic Mass: 1.3
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]+	255.086316	153.9
[M+Na]+	277.068258	159.3
[M-H]-	253.071764	154.8
[M+NH4]+	272.112863	169.1
[M+K]+	293.042198	159.3
[M+H-H2O]+	237.076300	147.9
[M+HCOO]-	299.077241	172.2
[M+CH3COO]-	313.092891	189.5
[M+Na-2H]-	275.053706	154.1
[M]+	254.07849142	156.2
[M]-	254.07958858	156.2

Literature stripe

literature stripe

Patent stripe

patents stripe