CID 39478

Ml 1037

Structural Information

Molecular Formula
C23H29ClN2O4
SMILES
CCN(CC)CCOC(=O)C1=CC=C(C=C1)NC(=O)C(C)(C)OC2=CC=CC=C2Cl
InChI
InChI=1S/C23H29ClN2O4/c1-5-26(6-2)15-16-29-21(27)17-11-13-18(14-12-17)25-22(28)23(3,4)30-20-10-8-7-9-19(20)24/h7-14H,5-6,15-16H2,1-4H3,(H,25,28)
InChIKey
NVOZYHBMINYHQA-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 4-[[2-(2-chlorophenoxy)-2-methylpropanoyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

432.18158 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.18886 205.2
[M+Na]+ 455.17080 209.0
[M-H]- 431.17430 212.4
[M+NH4]+ 450.21540 215.6
[M+K]+ 471.14474 205.8
[M+H-H2O]+ 415.17884 196.6
[M+HCOO]- 477.17978 222.3
[M+CH3COO]- 491.19543 235.3
[M+Na-2H]- 453.15625 205.6
[M]+ 432.18103 213.0
[M]- 432.18213 213.0
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

No patent data available for this compound.