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]+ 419.14086 201.3
[M+Na]+ 441.12280 208.1
[M-H]- 417.12630 210.6
[M+NH4]+ 436.16740 212.0
[M+K]+ 457.09674 201.2
[M+H-H2O]+ 401.13084 192.3
[M+HCOO]- 463.13178 215.9
[M+CH3COO]- 477.14743 224.5
[M+Na-2H]- 439.10825 201.3
[M]+ 418.13303 205.7
[M]- 418.13413 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.