CID 6123243

331461-31-5

Structural Information

Molecular Formula
C26H23ClO3
SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C(=O)/C=C/C3=CC=CC=C3Cl
InChI
InChI=1S/C26H23ClO3/c1-26(2,3)21-13-8-20(9-14-21)25(29)30-22-15-10-19(11-16-22)24(28)17-12-18-6-4-5-7-23(18)27/h4-17H,1-3H3/b17-12+
InChIKey
SGYYCJBKIGKHSZ-SFQUDFHCSA-N
Compound name
[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenyl] 4-tert-butylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.13358 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.140856 201.3
[M+Na]+ 441.122798 208.1
[M-H]- 417.126304 210.6
[M+NH4]+ 436.167403 212.0
[M+K]+ 457.096738 201.2
[M+H-H2O]+ 401.130840 192.3
[M+HCOO]- 463.131781 215.9
[M+CH3COO]- 477.147431 224.5
[M+Na-2H]- 439.108246 201.3
[M]+ 418.13303142 205.7
[M]- 418.13412858 205.7
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.