CID 55979

N-methyl-n-(2-chloroethyl)-beta-alanine hydrochloride

Structural Information

Molecular Formula
C6H12ClNO2
SMILES
CN(CCC(=O)O)CCCl
InChI
InChI=1S/C6H12ClNO2/c1-8(5-3-7)4-2-6(9)10/h2-5H2,1H3,(H,9,10)
InChIKey
GNVBQCLBKHRFKJ-UHFFFAOYSA-N
Compound name
3-[2-chloroethyl(methyl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

165.05565 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.06293 132.7
[M+Na]+ 188.04487 142.2
[M+NH4]+ 183.08947 140.2
[M+K]+ 204.01881 137.5
[M-H]- 164.04837 131.9
[M+Na-2H]- 186.03032 136.0
[M]+ 165.05510 133.8
[M]- 165.05620 133.8
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.