CID 87522

Bis(4-methylbenzyl) oxalate

Structural Information

Molecular Formula
C18H18O4
SMILES
CC1=CC=C(C=C1)COC(=O)C(=O)OCC2=CC=C(C=C2)C
InChI
InChI=1S/C18H18O4/c1-13-3-7-15(8-4-13)11-21-17(19)18(20)22-12-16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3
InChIKey
FPFZBTUMXCSRLU-UHFFFAOYSA-N
Compound name
bis[(4-methylphenyl)methyl] oxalate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2880
Patents

298.1205 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.127776 169.1
[M+Na]+ 321.109718 175.8
[M-H]- 297.113224 175.8
[M+NH4]+ 316.154323 184.2
[M+K]+ 337.083658 173.2
[M+H-H2O]+ 281.117760 161.0
[M+HCOO]- 343.118701 191.4
[M+CH3COO]- 357.134351 202.6
[M+Na-2H]- 319.095166 171.2
[M]+ 298.11995142 173.2
[M]- 298.12104858 173.2
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