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
2
Annotation Hits

0
References

7
Patents

326.1518 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.15908 177.8
[M+Na]+ 349.14102 183.3
[M-H]- 325.14452 181.6
[M+NH4]+ 344.18562 190.3
[M+K]+ 365.11496 178.7
[M+H-H2O]+ 309.14906 170.0
[M+HCOO]- 371.15000 196.3
[M+CH3COO]- 385.16565 206.9
[M+Na-2H]- 347.12647 177.3
[M]+ 326.15125 179.5
[M]- 326.15235 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.