CID 217254

Brn 2869940

Structural Information

Molecular Formula
C12H18Cl2N2O4
SMILES
C1=C(C=C(C(=C1Cl)N)Cl)C(CNC(CO)(CO)CO)O
InChI
InChI=1S/C12H18Cl2N2O4/c13-8-1-7(2-9(14)11(8)15)10(20)3-16-12(4-17,5-18)6-19/h1-2,10,16-20H,3-6,15H2
InChIKey
PSWFFQDVXIWAOG-UHFFFAOYSA-N
Compound name
2-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-(hydroxymethyl)propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

324.06436 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.07164 168.4
[M+Na]+ 347.05358 174.7
[M-H]- 323.05708 166.1
[M+NH4]+ 342.09818 180.9
[M+K]+ 363.02752 168.6
[M+H-H2O]+ 307.06162 165.1
[M+HCOO]- 369.06256 176.4
[M+CH3COO]- 383.07821 202.1
[M+Na-2H]- 345.03903 169.4
[M]+ 324.06381 168.6
[M]- 324.06491 168.6
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