CID 249496

Di-sec-butyl phthalate

Structural Information

Molecular Formula

C₁₆H₂₂O₄

SMILES

CCC(C)OC(=O)C1=CC=CC=C1C(=O)OC(C)CC

InChI

InChI=1S/C16H22O4/c1-5-11(3)19-15(17)13-9-7-8-10-14(13)16(18)20-12(4)6-2/h7-12H,5-6H2,1-4H3

InChIKey

HAPGVMADJBQOGC-UHFFFAOYSA-N

Compound name

dibutan-2-yl benzene-1,2-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 87
Patents: 278.1518 Da
Monoisotopic Mass: 3.9
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]+	279.159076	166.0
[M+Na]+	301.141018	170.9
[M-H]-	277.144524	169.1
[M+NH4]+	296.185623	181.9
[M+K]+	317.114958	170.3
[M+H-H2O]+	261.149060	159.3
[M+HCOO]-	323.150001	185.6
[M+CH3COO]-	337.165651	202.0
[M+Na-2H]-	299.126466	165.0
[M]+	278.15125142	170.6
[M]-	278.15234858	170.6

Literature stripe

literature stripe

Patent stripe

patents stripe