CID 155651

Isobutyl benzyl succinate

Structural Information

Molecular Formula
C15H20O4
SMILES
CC(C)COC(=O)CCC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C15H20O4/c1-12(2)10-18-14(16)8-9-15(17)19-11-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3
InChIKey
WKGBHCFKVMNRQO-UHFFFAOYSA-N
Compound name
1-O-benzyl 4-O-(2-methylpropyl) butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

264.13617 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.14345 162.9
[M+Na]+ 287.12539 167.5
[M-H]- 263.12889 165.6
[M+NH4]+ 282.16999 179.1
[M+K]+ 303.09933 166.5
[M+H-H2O]+ 247.13343 155.8
[M+HCOO]- 309.13437 183.8
[M+CH3COO]- 323.15002 196.9
[M+Na-2H]- 285.11084 164.1
[M]+ 264.13562 167.3
[M]- 264.13672 167.3
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