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]+ 389.162636 193.1
[M+Na]+ 411.144578 197.2
[M-H]- 387.148084 201.8
[M+NH4]+ 406.189183 205.7
[M+K]+ 427.118518 195.0
[M+H-H2O]+ 371.152620 184.7
[M+HCOO]- 433.153561 211.2
[M+CH3COO]- 447.169211 229.4
[M+Na-2H]- 409.130026 194.3
[M]+ 388.15481142 199.7
[M]- 388.15590858 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.