CID 3054710

Sgd 74-75

Structural Information

Molecular Formula
C26H27ClO4
SMILES
CCC(C)(C(=O)OCCOC1=CC=CC=C1)OC2=CC=C(C=C2)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C26H27ClO4/c1-3-26(2,25(28)30-18-17-29-23-7-5-4-6-8-23)31-24-15-11-21(12-16-24)19-20-9-13-22(27)14-10-20/h4-16H,3,17-19H2,1-2H3
InChIKey
GQFSZPWHJGOWPX-UHFFFAOYSA-N
Compound name
2-phenoxyethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.1598 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.16708 207.6
[M+Na]+ 461.14902 212.7
[M-H]- 437.15252 216.2
[M+NH4]+ 456.19362 217.1
[M+K]+ 477.12296 207.1
[M+H-H2O]+ 421.15706 197.6
[M+HCOO]- 483.15800 222.8
[M+CH3COO]- 497.17365 227.2
[M+Na-2H]- 459.13447 209.3
[M]+ 438.15925 214.8
[M]- 438.16035 214.8
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

No patent data available for this compound.