CID 29511

1,4-butanediol, dibenzoate

Structural Information

Molecular Formula
C18H18O4
SMILES
C1=CC=C(C=C1)C(=O)OCCCCOC(=O)C2=CC=CC=C2
InChI
InChI=1S/C18H18O4/c19-17(15-9-3-1-4-10-15)21-13-7-8-14-22-18(20)16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2
InChIKey
YHOWYTOWCBNTHB-UHFFFAOYSA-N
Compound name
4-benzoyloxybutyl benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

250
Patents

298.1205 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.12778 170.3
[M+Na]+ 321.10972 174.9
[M-H]- 297.11322 176.0
[M+NH4]+ 316.15432 184.5
[M+K]+ 337.08366 172.2
[M+H-H2O]+ 281.11776 161.6
[M+HCOO]- 343.11870 192.5
[M+CH3COO]- 357.13435 200.8
[M+Na-2H]- 319.09517 173.6
[M]+ 298.11995 173.5
[M]- 298.12105 173.5
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