CID 47501

64977-06-6

Structural Information

Molecular Formula
C14H20Cl2N2O2
SMILES
CC(CC1=CC=C(C=C1)N(CCCl)CCCl)(C(=O)O)N
InChI
InChI=1S/C14H20Cl2N2O2/c1-14(17,13(19)20)10-11-2-4-12(5-3-11)18(8-6-15)9-7-16/h2-5H,6-10,17H2,1H3,(H,19,20)
InChIKey
FZMFZUVMIYPKNS-UHFFFAOYSA-N
Compound name
2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.09018 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.09746 173.0
[M+Na]+ 341.07940 178.7
[M-H]- 317.08290 175.1
[M+NH4]+ 336.12400 187.9
[M+K]+ 357.05334 173.6
[M+H-H2O]+ 301.08744 168.0
[M+HCOO]- 363.08838 184.9
[M+CH3COO]- 377.10403 210.0
[M+Na-2H]- 339.06485 174.5
[M]+ 318.08963 176.3
[M]- 318.09073 176.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.