CID 29217

Dicyclopentyl isophthalate

Structural Information

Molecular Formula
C18H22O4
SMILES
C1CCC(C1)OC(=O)C2=CC(=CC=C2)C(=O)OC3CCCC3
InChI
InChI=1S/C18H22O4/c19-17(21-15-8-1-2-9-15)13-6-5-7-14(12-13)18(20)22-16-10-3-4-11-16/h5-7,12,15-16H,1-4,8-11H2
InChIKey
RWOGJKIDZVOJFG-UHFFFAOYSA-N
Compound name
dicyclopentyl benzene-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

302.1518 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe