CID 3017423

2-ethylhexyl methyl terephthalate

Structural Information

Molecular Formula

C₁₇H₂₄O₄

SMILES

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

InChI

InChI=1S/C17H24O4/c1-4-6-7-13(5-2)12-21-17(19)15-10-8-14(9-11-15)16(18)20-3/h8-11,13H,4-7,12H2,1-3H3

InChIKey

KHDNBLKBTBOSDJ-UHFFFAOYSA-N

Compound name

4-O-(2-ethylhexyl) 1-O-methyl benzene-1,4-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 57
Patents: 292.16745 Da
Monoisotopic Mass: 4.8
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]+	293.174726	171.2
[M+Na]+	315.156668	175.8
[M-H]-	291.160174	173.9
[M+NH4]+	310.201273	186.6
[M+K]+	331.130608	174.5
[M+H-H2O]+	275.164710	164.0
[M+HCOO]-	337.165651	191.4
[M+CH3COO]-	351.181301	204.1
[M+Na-2H]-	313.142116	170.8
[M]+	292.16690142	176.7
[M]-	292.16799858	176.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe