CID 45266

4-(di-2'-chloroethylamino)mandelic acid, piperidine salt

Structural Information

Molecular Formula
C12H15Cl2NO3
SMILES
C1=CC(=CC=C1C(C(=O)O)O)N(CCCl)CCCl
InChI
InChI=1S/C12H15Cl2NO3/c13-5-7-15(8-6-14)10-3-1-9(2-4-10)11(16)12(17)18/h1-4,11,16H,5-8H2,(H,17,18)
InChIKey
OGUOEXAPDGLKFQ-UHFFFAOYSA-N
Compound name
2-[4-[bis(2-chloroethyl)amino]phenyl]-2-hydroxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.0429 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.05018 161.5
[M+Na]+ 314.03212 172.3
[M+NH4]+ 309.07672 168.3
[M+K]+ 330.00606 166.8
[M-H]- 290.03562 162.0
[M+Na-2H]- 312.01757 165.9
[M]+ 291.04235 163.5
[M]- 291.04345 163.5
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

No patent data available for this compound.