CID 16769365

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

Structural Information

Molecular Formula
C10H12ClNO2
SMILES
C1=CC(=CC(=C1)Cl)CNCCC(=O)O
InChI
InChI=1S/C10H12ClNO2/c11-9-3-1-2-8(6-9)7-12-5-4-10(13)14/h1-3,6,12H,4-5,7H2,(H,13,14)
InChIKey
FIMNCYXVUOWDSL-UHFFFAOYSA-N
Compound name
3-[(3-chlorophenyl)methylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

213.05565 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.06293 144.2
[M+Na]+ 236.04487 151.6
[M-H]- 212.04837 146.4
[M+NH4]+ 231.08947 162.9
[M+K]+ 252.01881 147.4
[M+H-H2O]+ 196.05291 139.2
[M+HCOO]- 258.05385 163.1
[M+CH3COO]- 272.06950 185.6
[M+Na-2H]- 234.03032 149.3
[M]+ 213.05510 145.8
[M]- 213.05620 145.8
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

patents stripe