CID 56336

92105-56-1

Structural Information

Molecular Formula
C13H18ClNO2
SMILES
COC(=O)CCN(CCCl)CC1=CC=CC=C1
InChI
InChI=1S/C13H18ClNO2/c1-17-13(16)7-9-15(10-8-14)11-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3
InChIKey
MERNVJRINBWOSM-UHFFFAOYSA-N
Compound name
methyl 3-[benzyl(2-chloroethyl)amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.1026 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.10988 157.5
[M+Na]+ 278.09182 169.2
[M+NH4]+ 273.13642 165.5
[M+K]+ 294.06576 161.9
[M-H]- 254.09532 159.9
[M+Na-2H]- 276.07727 163.9
[M]+ 255.10205 160.0
[M]- 255.10315 160.0
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.