CID 3701510

4-{[(4-chlorophenyl)methyl]amino}butanoic acid hydrochloride

Structural Information

Molecular Formula
C11H14ClNO2
SMILES
C1=CC(=CC=C1CNCCCC(=O)O)Cl
InChI
InChI=1S/C11H14ClNO2/c12-10-5-3-9(4-6-10)8-13-7-1-2-11(14)15/h3-6,13H,1-2,7-8H2,(H,14,15)
InChIKey
WWKRYTDDSNGEAB-UHFFFAOYSA-N
Compound name
4-[(4-chlorophenyl)methylamino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

227.0713 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.07858 148.9
[M+Na]+ 250.06052 155.8
[M-H]- 226.06402 150.8
[M+NH4]+ 245.10512 166.9
[M+K]+ 266.03446 151.3
[M+H-H2O]+ 210.06856 143.6
[M+HCOO]- 272.06950 167.4
[M+CH3COO]- 286.08515 188.6
[M+Na-2H]- 248.04597 153.4
[M]+ 227.07075 150.8
[M]- 227.07185 150.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.