CID 3015267

Benzyl butyl terephthalate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

312.13617 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.143446 174.3
[M+Na]+ 335.125388 179.5
[M-H]- 311.128894 180.3
[M+NH4]+ 330.169993 188.3
[M+K]+ 351.099328 176.6
[M+H-H2O]+ 295.133430 165.7
[M+HCOO]- 357.134371 196.2
[M+CH3COO]- 371.150021 205.0
[M+Na-2H]- 333.110836 176.5
[M]+ 312.13562142 178.4
[M]- 312.13671858 178.4
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