CID 10853140

Chembl131369

Structural Information

Molecular Formula
C21H20O3
SMILES
CC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)/C=C/3\CCCCC3=O
InChI
InChI=1S/C21H20O3/c1-15-6-10-17(11-7-15)21(23)24-19-12-8-16(9-13-19)14-18-4-2-3-5-20(18)22/h6-14H,2-5H2,1H3/b18-14+
InChIKey
OBMWFZJKXDUOTA-NBVRZTHBSA-N
Compound name
[4-[(E)-(2-oxocyclohexylidene)methyl]phenyl] 4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

320.14124 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.14852 176.0
[M+Na]+ 343.13046 181.0
[M-H]- 319.13396 184.8
[M+NH4]+ 338.17506 189.5
[M+K]+ 359.10440 176.1
[M+H-H2O]+ 303.13850 166.8
[M+HCOO]- 365.13944 195.1
[M+CH3COO]- 379.15509 206.8
[M+Na-2H]- 341.11591 176.4
[M]+ 320.14069 172.9
[M]- 320.14179 172.9
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

No patent data available for this compound.