CID 55449

N-(3-(4-bromophenyl)-3-oxopropyl)-n-methylglycine hydrochloride

Structural Information

Molecular Formula
C12H14BrNO3
SMILES
CN(CCC(=O)C1=CC=C(C=C1)Br)CC(=O)O
InChI
InChI=1S/C12H14BrNO3/c1-14(8-12(16)17)7-6-11(15)9-2-4-10(13)5-3-9/h2-5H,6-8H2,1H3,(H,16,17)
InChIKey
BLGTZFFBZAVEEA-UHFFFAOYSA-N
Compound name
2-[[3-(4-bromophenyl)-3-oxopropyl]-methylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.01572 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.02300 159.2
[M+Na]+ 322.00494 167.8
[M-H]- 298.00844 164.8
[M+NH4]+ 317.04954 177.3
[M+K]+ 337.97888 157.5
[M+H-H2O]+ 282.01298 157.6
[M+HCOO]- 344.01392 179.0
[M+CH3COO]- 358.02957 202.5
[M+Na-2H]- 319.99039 162.5
[M]+ 299.01517 178.9
[M]- 299.01627 179.0
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.