CID 22290005

Diisooctyl isophthalate

Structural Information

Molecular Formula

C₂₄H₃₈O₄

SMILES

CC(C)CCCCCOC(=O)C1=CC(=CC=C1)C(=O)OCCCCCC(C)C

InChI

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

InChIKey

IMIOEHJVRZOQBJ-UHFFFAOYSA-N

Compound name

bis(6-methylheptyl) benzene-1,3-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 966
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	203.5
[M+Na]+	413.266218	204.9
[M-H]-	389.269724	204.9
[M+NH4]+	408.310823	214.8
[M+K]+	429.240158	202.4
[M+H-H2O]+	373.274260	195.2
[M+HCOO]-	435.275201	220.3
[M+CH3COO]-	449.290851	225.5
[M+Na-2H]-	411.251666	198.1
[M]+	390.27645142	211.0
[M]-	390.27754858	211.0

Literature stripe

literature stripe

Patent stripe

patents stripe