CID 54407

Alanine, n-benzoyl-n-(p-chlorophenyl)-2-methyl-, 2-(dimethylamino)ethyl ester

Structural Information

Molecular Formula
C21H25ClN2O3
SMILES
CC(C)(C(=O)OCCN(C)C)N(C1=CC=C(C=C1)Cl)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C21H25ClN2O3/c1-21(2,20(26)27-15-14-23(3)4)24(18-12-10-17(22)11-13-18)19(25)16-8-6-5-7-9-16/h5-13H,14-15H2,1-4H3
InChIKey
WKENMMMOLLOUAJ-UHFFFAOYSA-N
Compound name
2-(dimethylamino)ethyl 2-(N-benzoyl-4-chloroanilino)-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.15536 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.16264 193.1
[M+Na]+ 411.14458 197.2
[M-H]- 387.14808 201.8
[M+NH4]+ 406.18918 205.7
[M+K]+ 427.11852 195.0
[M+H-H2O]+ 371.15262 184.7
[M+HCOO]- 433.15356 211.2
[M+CH3COO]- 447.16921 229.4
[M+Na-2H]- 409.13003 194.3
[M]+ 388.15481 199.7
[M]- 388.15591 199.7
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

No patent data available for this compound.