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 164.1
[M+Na]+ 326.03212 170.8
[M-H]- 302.03562 166.8
[M+NH4]+ 321.07672 180.0
[M+K]+ 342.00606 166.2
[M+H-H2O]+ 286.04016 159.3
[M+HCOO]- 348.04110 177.1
[M+CH3COO]- 362.05675 204.4
[M+Na-2H]- 324.01757 165.2
[M]+ 303.04235 169.5
[M]- 303.04345 169.5
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