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 160.5
[M+Na]+ 314.03212 166.8
[M-H]- 290.03562 162.0
[M+NH4]+ 309.07672 176.2
[M+K]+ 330.00606 162.3
[M+H-H2O]+ 274.04016 156.1
[M+HCOO]- 336.04110 172.1
[M+CH3COO]- 350.05675 199.9
[M+Na-2H]- 312.01757 161.6
[M]+ 291.04235 164.4
[M]- 291.04345 164.4
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.