CID 52450

Wv 843

Structural Information

Molecular Formula
C23H30ClNO3
SMILES
CCN(CCOC1=C(C=C(C(=C1)C)OC(=O)C2=CC=CC=C2)C(C)C)CCCl
InChI
InChI=1S/C23H30ClNO3/c1-5-25(12-11-24)13-14-27-22-15-18(4)21(16-20(22)17(2)3)28-23(26)19-9-7-6-8-10-19/h6-10,15-17H,5,11-14H2,1-4H3
InChIKey
ADJVLDCQXMNNKC-UHFFFAOYSA-N
Compound name
[4-[2-[2-chloroethyl(ethyl)amino]ethoxy]-2-methyl-5-propan-2-ylphenyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.1914 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.19868 199.8
[M+Na]+ 426.18062 204.9
[M-H]- 402.18412 207.0
[M+NH4]+ 421.22522 212.0
[M+K]+ 442.15456 200.8
[M+H-H2O]+ 386.18866 191.2
[M+HCOO]- 448.18960 217.0
[M+CH3COO]- 462.20525 230.4
[M+Na-2H]- 424.16607 197.7
[M]+ 403.19085 208.4
[M]- 403.19195 208.4
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.