CID 3020117

84777-06-0

Structural Information

Molecular Formula

C₁₈H₂₆O₄

SMILES

CC(C)CCC1=C(C(=C(C=C1)C(=O)O)C(=O)O)CCC(C)C

InChI

InChI=1S/C18H26O4/c1-11(2)5-7-13-8-10-15(17(19)20)16(18(21)22)14(13)9-6-12(3)4/h8,10-12H,5-7,9H2,1-4H3,(H,19,20)(H,21,22)

InChIKey

YRWFRHKQYQHUTP-UHFFFAOYSA-N

Compound name

3,4-bis(3-methylbutyl)phthalic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 279
Patents: 306.1831 Da
Monoisotopic Mass: 5.2
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]+	307.19038	173.8
[M+Na]+	329.17232	178.6
[M-H]-	305.17582	174.3
[M+NH4]+	324.21692	187.6
[M+K]+	345.14626	176.1
[M+H-H2O]+	289.18036	167.7
[M+HCOO]-	351.18130	189.6
[M+CH3COO]-	365.19695	207.0
[M+Na-2H]-	327.15777	169.4
[M]+	306.18255	176.3
[M]-	306.18365	176.3

Literature stripe

literature stripe

Patent stripe

patents stripe