CID 56300

91802-85-6

Structural Information

Molecular Formula
C12H16ClNO2
SMILES
C1=CC=C(C=C1)CN(CCC(=O)O)CCCl
InChI
InChI=1S/C12H16ClNO2/c13-7-9-14(8-6-12(15)16)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,15,16)
InChIKey
TWNPKNBDPYFOFF-UHFFFAOYSA-N
Compound name
3-[benzyl(2-chloroethyl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.08696 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.094236 153.9
[M+Na]+ 264.076178 159.6
[M-H]- 240.079684 156.8
[M+NH4]+ 259.120783 171.7
[M+K]+ 280.050118 156.2
[M+H-H2O]+ 224.084220 148.0
[M+HCOO]- 286.085161 172.6
[M+CH3COO]- 300.100811 193.8
[M+Na-2H]- 262.061626 157.8
[M]+ 241.08641142 157.1
[M]- 241.08750858 157.1
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.