CID 3085474

2-methylbutyl benzyl phthalate

Structural Information

Molecular Formula
C20H22O4
SMILES
CC[C@@H](C)COC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C20H22O4/c1-3-15(2)13-23-19(21)17-11-7-8-12-18(17)20(22)24-14-16-9-5-4-6-10-16/h4-12,15H,3,13-14H2,1-2H3/t15-/m1/s1
InChIKey
ZRYUYMRIBIOSBD-OAHLLOKOSA-N
Compound name
1-O-benzyl 2-O-[(2R)-2-methylbutyl] benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 178.8
[M+Na]+ 349.14102 183.2
[M-H]- 325.14452 184.7
[M+NH4]+ 344.18562 192.1
[M+K]+ 365.11496 180.7
[M+H-H2O]+ 309.14906 170.2
[M+HCOO]- 371.15000 199.3
[M+CH3COO]- 385.16565 208.8
[M+Na-2H]- 347.12647 179.3
[M]+ 326.15125 182.6
[M]- 326.15235 182.6
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

No patent data available for this compound.