CID 51339

71548-70-4

Structural Information

Molecular Formula
C22H26ClNO4
SMILES
CCC(C)(C(=O)OCCNC(=O)C)OC1=CC=C(C=C1)CC2=CC=C(C=C2)Cl
InChI
InChI=1S/C22H26ClNO4/c1-4-22(3,21(26)27-14-13-24-16(2)25)28-20-11-7-18(8-12-20)15-17-5-9-19(23)10-6-17/h5-12H,4,13-15H2,1-3H3,(H,24,25)
InChIKey
WBJIUQKCKPJLTD-UHFFFAOYSA-N
Compound name
2-acetamidoethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.15503 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.16231 197.0
[M+Na]+ 426.14425 202.0
[M-H]- 402.14775 203.0
[M+NH4]+ 421.18885 208.3
[M+K]+ 442.11819 197.5
[M+H-H2O]+ 386.15229 189.1
[M+HCOO]- 448.15323 212.9
[M+CH3COO]- 462.16888 224.0
[M+Na-2H]- 424.12970 198.0
[M]+ 403.15448 203.8
[M]- 403.15558 203.8
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.