CID 41417

55327-84-9

Structural Information

Molecular Formula
C12H13BrClNO3
SMILES
C1=CC(=CC=C1CC(C(=O)O)NC(=O)CCBr)Cl
InChI
InChI=1S/C12H13BrClNO3/c13-6-5-11(16)15-10(12(17)18)7-8-1-3-9(14)4-2-8/h1-4,10H,5-7H2,(H,15,16)(H,17,18)
InChIKey
NNCMRXGHALGAMZ-UHFFFAOYSA-N
Compound name
2-(3-bromopropanoylamino)-3-(4-chlorophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.9767 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.98398 164.2
[M+Na]+ 355.96592 173.5
[M-H]- 331.96942 168.7
[M+NH4]+ 351.01052 181.4
[M+K]+ 371.93986 160.3
[M+H-H2O]+ 315.97396 163.9
[M+HCOO]- 377.97490 178.5
[M+CH3COO]- 391.99055 203.0
[M+Na-2H]- 353.95137 166.9
[M]+ 332.97615 184.2
[M]- 332.97725 184.2
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.