CID 51348

Beclobrate

Structural Information

Molecular Formula
C20H23ClO3
SMILES
CCC(C)(C(=O)OCC)OC1=CC=C(C=C1)CC2=CC=C(C=C2)Cl
InChI
InChI=1S/C20H23ClO3/c1-4-20(3,19(22)23-5-2)24-18-12-8-16(9-13-18)14-15-6-10-17(21)11-7-15/h6-13H,4-5,14H2,1-3H3
InChIKey
YWQGBCXVCXMSLJ-UHFFFAOYSA-N
Compound name
ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

25
References

2366
Patents

346.13358 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.14086 182.1
[M+Na]+ 369.12280 189.1
[M-H]- 345.12630 188.5
[M+NH4]+ 364.16740 196.4
[M+K]+ 385.09674 184.2
[M+H-H2O]+ 329.13084 174.8
[M+HCOO]- 391.13178 198.2
[M+CH3COO]- 405.14743 211.7
[M+Na-2H]- 367.10825 184.7
[M]+ 346.13303 188.8
[M]- 346.13413 188.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe