CID 96022

Mp 675

Structural Information

Molecular Formula
C13H15Cl2NO3
SMILES
C1=CC(=CC=C1CC(=O)C(=O)O)N(CCCl)CCCl
InChI
InChI=1S/C13H15Cl2NO3/c14-5-7-16(8-6-15)11-3-1-10(2-4-11)9-12(17)13(18)19/h1-4H,5-9H2,(H,18,19)
InChIKey
MGZHFKFYFIKVPL-UHFFFAOYSA-N
Compound name
3-[4-[bis(2-chloroethyl)amino]phenyl]-2-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

303.0429 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.05018 164.5
[M+Na]+ 326.03212 175.7
[M+NH4]+ 321.07672 171.2
[M+K]+ 342.00606 169.6
[M-H]- 302.03562 165.2
[M+Na-2H]- 324.01757 169.1
[M]+ 303.04235 166.6
[M]- 303.04345 166.6
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