CID 3044340

Sgd 72-74

Structural Information

Molecular Formula
C25H26ClNO3
SMILES
CN(CCOC(=O)COC1=CC=C(C=C1)CC2=CC=C(C=C2)Cl)CC3=CC=CC=C3
InChI
InChI=1S/C25H26ClNO3/c1-27(18-22-5-3-2-4-6-22)15-16-29-25(28)19-30-24-13-9-21(10-14-24)17-20-7-11-23(26)12-8-20/h2-14H,15-19H2,1H3
InChIKey
WFIWNYUYKRVGNP-UHFFFAOYSA-N
Compound name
2-[benzyl(methyl)amino]ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

423.16013 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.16741 204.1
[M+Na]+ 446.14935 208.7
[M-H]- 422.15285 213.8
[M+NH4]+ 441.19395 214.4
[M+K]+ 462.12329 203.2
[M+H-H2O]+ 406.15739 193.5
[M+HCOO]- 468.15833 222.6
[M+CH3COO]- 482.17398 230.0
[M+Na-2H]- 444.13480 205.1
[M]+ 423.15958 210.7
[M]- 423.16068 210.7
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

patents stripe