CID 6425687

59935-80-7

Structural Information

Molecular Formula
C22H18O4
SMILES
CC1=CC(=CC=C1)OC(=O)C2=CC=CC=C2C(=O)OC3=CC=CC(=C3)C
InChI
InChI=1S/C22H18O4/c1-15-7-5-9-17(13-15)25-21(23)19-11-3-4-12-20(19)22(24)26-18-10-6-8-16(2)14-18/h3-14H,1-2H3
InChIKey
CNZWUMLUHRMYDE-UHFFFAOYSA-N
Compound name
bis(3-methylphenyl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

346.1205 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.127776 181.8
[M+Na]+ 369.109718 188.5
[M-H]- 345.113224 191.6
[M+NH4]+ 364.154323 194.3
[M+K]+ 385.083658 184.8
[M+H-H2O]+ 329.117760 172.1
[M+HCOO]- 391.118701 203.8
[M+CH3COO]- 405.134351 212.5
[M+Na-2H]- 367.095166 183.4
[M]+ 346.11995142 184.8
[M]- 346.12104858 184.8
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