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

31
Patents

264.13617 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.143446 162.9
[M+Na]+ 287.125388 167.5
[M-H]- 263.128894 165.6
[M+NH4]+ 282.169993 179.1
[M+K]+ 303.099328 166.5
[M+H-H2O]+ 247.133430 155.8
[M+HCOO]- 309.134371 183.8
[M+CH3COO]- 323.150021 196.9
[M+Na-2H]- 285.110836 164.1
[M]+ 264.13562142 167.3
[M]- 264.13671858 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