CID 2347

Benzyl butyl phthalate

Structural Information

Molecular Formula
C19H20O4
SMILES
CCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3
InChIKey
IRIAEXORFWYRCZ-UHFFFAOYSA-N
Compound name
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

529
References

41210
Patents

312.13617 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.14345 174.0
[M+Na]+ 335.12539 186.9
[M+NH4]+ 330.16999 180.8
[M+K]+ 351.09933 179.7
[M-H]- 311.12889 177.1
[M+Na-2H]- 333.11084 181.5
[M]+ 312.13562 176.6
[M]- 312.13672 176.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe