CID 16769417

2-{[(2-chlorophenyl)methyl]amino}-3-methylbutanoic acid hydrochloride

Structural Information

Molecular Formula
C12H16ClNO2
SMILES
CC(C)C(C(=O)O)NCC1=CC=CC=C1Cl
InChI
InChI=1S/C12H16ClNO2/c1-8(2)11(12(15)16)14-7-9-5-3-4-6-10(9)13/h3-6,8,11,14H,7H2,1-2H3,(H,15,16)
InChIKey
BZZDYPIEOAOHTL-UHFFFAOYSA-N
Compound name
2-[(2-chlorophenyl)methylamino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.08696 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.094236 153.6
[M+Na]+ 264.076178 159.6
[M-H]- 240.079684 155.6
[M+NH4]+ 259.120783 170.9
[M+K]+ 280.050118 155.9
[M+H-H2O]+ 224.084220 148.5
[M+HCOO]- 286.085161 169.9
[M+CH3COO]- 300.100811 193.4
[M+Na-2H]- 262.061626 155.1
[M]+ 241.08641142 154.7
[M]- 241.08750858 154.7
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.