CID 11234795

Px-478 free base

Structural Information

Molecular Formula
C13H18Cl2N2O3
SMILES
C1=CC(=CC=C1C[C@@H](C(=O)O)N)[N+](CCCl)(CCCl)[O-]
InChI
InChI=1S/C13H18Cl2N2O3/c14-5-7-17(20,8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/t12-/m0/s1
InChIKey
GSKQMLGAUOTSKT-LBPRGKRZSA-N
Compound name
4-[(2S)-2-amino-2-carboxyethyl]-N,N-bis(2-chloroethyl)benzeneamine oxide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

64
References

145
Patents

320.06946 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.07674 170.2
[M+Na]+ 343.05868 174.8
[M-H]- 319.06218 170.4
[M+NH4]+ 338.10328 183.8
[M+K]+ 359.03262 165.1
[M+H-H2O]+ 303.06672 170.6
[M+HCOO]- 365.06766 181.4
[M+CH3COO]- 379.08331 198.4
[M+Na-2H]- 341.04413 173.7
[M]+ 320.06891 170.3
[M]- 320.07001 170.3
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

patents stripe