CID 3054662

Sgd 87-75

Structural Information

Molecular Formula
C25H25ClO3
SMILES
CCC(C)(C(=O)OCC1=CC=CC=C1)OC2=CC=C(C=C2)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C25H25ClO3/c1-3-25(2,24(27)28-18-21-7-5-4-6-8-21)29-23-15-11-20(12-16-23)17-19-9-13-22(26)14-10-19/h4-16H,3,17-18H2,1-2H3
InChIKey
LJDBQJLESBXXGZ-UHFFFAOYSA-N
Compound name
benzyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.14923 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.15651 200.1
[M+Na]+ 431.13845 206.0
[M-H]- 407.14195 208.9
[M+NH4]+ 426.18305 211.0
[M+K]+ 447.11239 199.7
[M+H-H2O]+ 391.14649 190.6
[M+HCOO]- 453.14743 215.5
[M+CH3COO]- 467.16308 222.3
[M+Na-2H]- 429.12390 202.3
[M]+ 408.14868 205.7
[M]- 408.14978 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.