CID 3705877

4-(propoxycarbonyl)phenyl 2-methylbenzoate

Structural Information

Molecular Formula
C18H18O4
SMILES
CCCOC(=O)C1=CC=C(C=C1)OC(=O)C2=CC=CC=C2C
InChI
InChI=1S/C18H18O4/c1-3-12-21-17(19)14-8-10-15(11-9-14)22-18(20)16-7-5-4-6-13(16)2/h4-11H,3,12H2,1-2H3
InChIKey
MOAJXCIMOYPYAK-UHFFFAOYSA-N
Compound name
(4-propoxycarbonylphenyl) 2-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.1205 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.127776 168.9
[M+Na]+ 321.109718 175.4
[M-H]- 297.113224 175.5
[M+NH4]+ 316.154323 183.8
[M+K]+ 337.083658 172.9
[M+H-H2O]+ 281.117760 160.8
[M+HCOO]- 343.118701 191.2
[M+CH3COO]- 357.134351 203.2
[M+Na-2H]- 319.095166 171.0
[M]+ 298.11995142 173.1
[M]- 298.12104858 173.1
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

No patent data available for this compound.