CID 96361

Phthalic acid, butyl dodecyl ester

Structural Information

Molecular Formula

C₂₄H₃₈O₄

SMILES

CCCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC

InChI

InChI=1S/C24H38O4/c1-3-5-7-8-9-10-11-12-13-16-20-28-24(26)22-18-15-14-17-21(22)23(25)27-19-6-4-2/h14-15,17-18H,3-13,16,19-20H2,1-2H3

InChIKey

BAZVBVCLLGYUFS-UHFFFAOYSA-N

Compound name

1-O-butyl 2-O-dodecyl benzene-1,2-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 990
Patents: 390.277 Da
Monoisotopic Mass: 9.1
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	203.4
[M+Na]+	413.266218	205.2
[M-H]-	389.269724	204.6
[M+NH4]+	408.310823	214.8
[M+K]+	429.240158	201.6
[M+H-H2O]+	373.274260	194.6
[M+HCOO]-	435.275201	222.2
[M+CH3COO]-	449.290851	223.8
[M+Na-2H]-	411.251666	200.4
[M]+	390.27645142	212.1
[M]-	390.27754858	212.1

Literature stripe

literature stripe

Patent stripe

patents stripe