CID 3054661

Sgd 88-75

Structural Information

Molecular Formula
C22H27ClO3
SMILES
CCC(C)(C(=O)OC(C)(C)C)OC1=CC=C(C=C1)CC2=CC=C(C=C2)Cl
InChI
InChI=1S/C22H27ClO3/c1-6-22(5,20(24)26-21(2,3)4)25-19-13-9-17(10-14-19)15-16-7-11-18(23)12-8-16/h7-14H,6,15H2,1-5H3
InChIKey
VHEVMAOATVNFCY-UHFFFAOYSA-N
Compound name
tert-butyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

374.1649 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.17218 190.4
[M+Na]+ 397.15412 197.0
[M-H]- 373.15762 196.8
[M+NH4]+ 392.19872 203.7
[M+K]+ 413.12806 192.3
[M+H-H2O]+ 357.16216 183.3
[M+HCOO]- 419.16310 204.2
[M+CH3COO]- 433.17875 217.4
[M+Na-2H]- 395.13957 193.1
[M]+ 374.16435 197.3
[M]- 374.16545 197.3
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

patents stripe