CID 3054660

Brn 3006162

Structural Information

Molecular Formula
C22H27ClO3
SMILES
CCC(C)(C(=O)OCC(C)C)OC1=CC=C(C=C1)CC2=CC=C(C=C2)Cl
InChI
InChI=1S/C22H27ClO3/c1-5-22(4,21(24)25-15-16(2)3)26-20-12-8-18(9-13-20)14-17-6-10-19(23)11-7-17/h6-13,16H,5,14-15H2,1-4H3
InChIKey
WNPNRVRHLPEBJF-UHFFFAOYSA-N
Compound name
2-methylpropyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.1649 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.17218 190.5
[M+Na]+ 397.15412 196.3
[M-H]- 373.15762 196.5
[M+NH4]+ 392.19872 203.5
[M+K]+ 413.12806 191.5
[M+H-H2O]+ 357.16216 183.0
[M+HCOO]- 419.16310 204.9
[M+CH3COO]- 433.17875 218.4
[M+Na-2H]- 395.13957 190.9
[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

No patent data available for this compound.