CID 16769217

4-{[(2-chloro-4-fluorophenyl)methyl]amino}butanoic acid hydrochloride

Structural Information

Molecular Formula
C11H13ClFNO2
SMILES
C1=CC(=C(C=C1F)Cl)CNCCCC(=O)O
InChI
InChI=1S/C11H13ClFNO2/c12-10-6-9(13)4-3-8(10)7-14-5-1-2-11(15)16/h3-4,6,14H,1-2,5,7H2,(H,15,16)
InChIKey
SPAAQZCDJCPMDE-UHFFFAOYSA-N
Compound name
4-[(2-chloro-4-fluorophenyl)methylamino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.06189 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.06917 150.7
[M+Na]+ 268.05111 158.6
[M-H]- 244.05461 151.6
[M+NH4]+ 263.09571 168.2
[M+K]+ 284.02505 153.6
[M+H-H2O]+ 228.05915 144.7
[M+HCOO]- 290.06009 168.2
[M+CH3COO]- 304.07574 192.4
[M+Na-2H]- 266.03656 153.9
[M]+ 245.06134 151.9
[M]- 245.06244 151.9
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.