CID 53437902

Pentylbenzylphthalate

Structural Information

Molecular Formula
C20H22O4
SMILES
CCCCCC1=C(C(=C(C=C1)C(=O)O)C(=O)O)CC2=CC=CC=C2
InChI
InChI=1S/C20H22O4/c1-2-3-5-10-15-11-12-16(19(21)22)18(20(23)24)17(15)13-14-8-6-4-7-9-14/h4,6-9,11-12H,2-3,5,10,13H2,1H3,(H,21,22)(H,23,24)
InChIKey
HMEZGAOEAKNASW-UHFFFAOYSA-N
Compound name
3-benzyl-4-pentylphthalic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

8
Patents

326.1518 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.159076 177.8
[M+Na]+ 349.141018 183.3
[M-H]- 325.144524 181.6
[M+NH4]+ 344.185623 190.3
[M+K]+ 365.114958 178.7
[M+H-H2O]+ 309.149060 170.0
[M+HCOO]- 371.150001 196.3
[M+CH3COO]- 385.165651 206.9
[M+Na-2H]- 347.126466 177.3
[M]+ 326.15125142 179.5
[M]- 326.15234858 179.5
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

No patent data available for this compound.