CID 172641471

90045-23-1

Structural Information

Molecular Formula
C16H21BrClNO4
SMILES
CC(C)CC(C(=O)NC(CC1=C(C=CC(=C1)Cl)Br)C(=O)OC)O
InChI
InChI=1S/C16H21BrClNO4/c1-9(2)6-14(20)15(21)19-13(16(22)23-3)8-10-7-11(18)4-5-12(10)17/h4-5,7,9,13-14,20H,6,8H2,1-3H3,(H,19,21)
InChIKey
WFEQXBNVCNZSSW-UHFFFAOYSA-N
Compound name
methyl 3-(2-bromo-5-chlorophenyl)-2-[(2-hydroxy-4-methylpentanoyl)amino]propanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

405.03424 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.04152 183.6
[M+Na]+ 428.02346 191.5
[M-H]- 404.02696 187.9
[M+NH4]+ 423.06806 198.1
[M+K]+ 443.99740 179.1
[M+H-H2O]+ 388.03150 182.8
[M+HCOO]- 450.03244 195.0
[M+CH3COO]- 464.04809 218.3
[M+Na-2H]- 426.00891 181.5
[M]+ 405.03369 205.4
[M]- 405.03479 205.4
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.