CID 167737

Phthalic acid, dicyclopentyl ester

Structural Information

Molecular Formula

C₁₈H₂₂O₄

SMILES

C1CCC(C1)OC(=O)C2=CC=CC=C2C(=O)OC3CCCC3

InChI

InChI=1S/C18H22O4/c19-17(21-13-7-1-2-8-13)15-11-5-6-12-16(15)18(20)22-14-9-3-4-10-14/h5-6,11-14H,1-4,7-10H2

InChIKey

VJRYKEVCESIEGM-UHFFFAOYSA-N

Compound name

dicyclopentyl benzene-1,2-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 302.1518 Da
Monoisotopic Mass: 4.1
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]+	303.159076	173.6
[M+Na]+	325.141018	176.0
[M-H]-	301.144524	182.2
[M+NH4]+	320.185623	190.9
[M+K]+	341.114958	174.0
[M+H-H2O]+	285.149060	166.3
[M+HCOO]-	347.150001	192.9
[M+CH3COO]-	361.165651	199.4
[M+Na-2H]-	323.126466	169.8
[M]+	302.15125142	170.6
[M]-	302.15234858	170.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe