CID 22833451

68515-41-3

Structural Information

Molecular Formula

C₂₄H₃₈O₄

SMILES

CCC(CC)C(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)C(CC)CC

InChI

InChI=1S/C24H38O4/c1-7-19(8-2)17(5)15-27-23(25)21-13-11-12-14-22(21)24(26)28-16-18(6)20(9-3)10-4/h11-14,17-20H,7-10,15-16H2,1-6H3

InChIKey

KRGVDPMPDFERJD-UHFFFAOYSA-N

Compound name

bis(3-ethyl-2-methylpentyl) benzene-1,2-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 390.277 Da
Monoisotopic Mass: 7.9
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]+	391.284276	202.3
[M+Na]+	413.266218	203.4
[M-H]-	389.269724	203.9
[M+NH4]+	408.310823	213.5
[M+K]+	429.240158	202.0
[M+H-H2O]+	373.274260	194.5
[M+HCOO]-	435.275201	217.2
[M+CH3COO]-	449.290851	227.3
[M+Na-2H]-	411.251666	194.7
[M]+	390.27645142	208.6
[M]-	390.27754858	208.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe