CID 16052

1952-98-3

Structural Information

Molecular Formula
C13H18Cl2N2O2
SMILES
C1=CC(=CC=C1C(CC(=O)O)N)N(CCCl)CCCl
InChI
InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)12(16)9-13(18)19/h1-4,12H,5-9,16H2,(H,18,19)
InChIKey
LUZAMFFYXAEQAY-UHFFFAOYSA-N
Compound name
3-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

304.07452 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.08180 167.7
[M+Na]+ 327.06374 177.8
[M+NH4]+ 322.10834 174.6
[M+K]+ 343.03768 171.7
[M-H]- 303.06724 169.2
[M+Na-2H]- 325.04919 172.0
[M]+ 304.07397 169.8
[M]- 304.07507 169.8
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

patents stripe