CID 407790

2,4-dimethyl-3-hydroxy-5-di(chloroethyl)aminomethylpyridine

Structural Information

Molecular Formula
C12H18Cl2N2O
SMILES
CC1=C(C(=NC=C1CN(CCCl)CCCl)C)O
InChI
InChI=1S/C12H18Cl2N2O/c1-9-11(7-15-10(2)12(9)17)8-16(5-3-13)6-4-14/h7,17H,3-6,8H2,1-2H3
InChIKey
SHWFZYCIXNCSFG-UHFFFAOYSA-N
Compound name
5-[bis(2-chloroethyl)aminomethyl]-2,4-dimethylpyridin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.07962 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.08690 160.5
[M+Na]+ 299.06884 169.3
[M-H]- 275.07234 162.1
[M+NH4]+ 294.11344 177.1
[M+K]+ 315.04278 164.2
[M+H-H2O]+ 259.07688 155.0
[M+HCOO]- 321.07782 173.3
[M+CH3COO]- 335.09347 202.3
[M+Na-2H]- 297.05429 162.8
[M]+ 276.07907 166.1
[M]- 276.08017 166.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.