CID 16769647

4-{[(3-chlorophenyl)methyl]amino}butanoic acid hydrochloride

Structural Information

Molecular Formula
C11H14ClNO2
SMILES
C1=CC(=CC(=C1)Cl)CNCCCC(=O)O
InChI
InChI=1S/C11H14ClNO2/c12-10-4-1-3-9(7-10)8-13-6-2-5-11(14)15/h1,3-4,7,13H,2,5-6,8H2,(H,14,15)
InChIKey
OHMPAZGQCXHOCI-UHFFFAOYSA-N
Compound name
4-[(3-chlorophenyl)methylamino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.0713 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.078576 148.9
[M+Na]+ 250.060518 155.8
[M-H]- 226.064024 150.8
[M+NH4]+ 245.105123 166.9
[M+K]+ 266.034458 151.3
[M+H-H2O]+ 210.068560 143.6
[M+HCOO]- 272.069501 167.4
[M+CH3COO]- 286.085151 188.6
[M+Na-2H]- 248.045966 153.4
[M]+ 227.07075142 150.8
[M]- 227.07184858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.