CID 16770148

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

Structural Information

Molecular Formula
C12H16ClNO2
SMILES
CC(C)C(C(=O)O)NCC1=CC(=CC=C1)Cl
InChI
InChI=1S/C12H16ClNO2/c1-8(2)11(12(15)16)14-7-9-4-3-5-10(13)6-9/h3-6,8,11,14H,7H2,1-2H3,(H,15,16)
InChIKey
RQEWDLKDPJJMTM-UHFFFAOYSA-N
Compound name
2-[(3-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]+ 242.09424 153.6
[M+Na]+ 264.07618 159.6
[M-H]- 240.07968 155.6
[M+NH4]+ 259.12078 170.9
[M+K]+ 280.05012 155.9
[M+H-H2O]+ 224.08422 148.5
[M+HCOO]- 286.08516 169.9
[M+CH3COO]- 300.10081 193.4
[M+Na-2H]- 262.06163 155.1
[M]+ 241.08641 154.7
[M]- 241.08751 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.