CID 3061882

4-(((p-(bis(2-chloroethyl)amino)phenyl)imino)methyl)-5-hydroxy-6-methyl-3-pyridinemethanol

Structural Information

Molecular Formula
C18H21Cl2N3O2
SMILES
CC1=NC=C(C(=C1O)C=NC2=CC=C(C=C2)N(CCCl)CCCl)CO
InChI
InChI=1S/C18H21Cl2N3O2/c1-13-18(25)17(14(12-24)10-21-13)11-22-15-2-4-16(5-3-15)23(8-6-19)9-7-20/h2-5,10-11,24-25H,6-9,12H2,1H3
InChIKey
FOLFZLAUBFACTI-UHFFFAOYSA-N
Compound name
4-[[4-[bis(2-chloroethyl)amino]phenyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.10107 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.10835 188.6
[M+Na]+ 404.09029 196.3
[M-H]- 380.09379 193.1
[M+NH4]+ 399.13489 200.3
[M+K]+ 420.06423 189.6
[M+H-H2O]+ 364.09833 180.6
[M+HCOO]- 426.09927 202.2
[M+CH3COO]- 440.11492 222.3
[M+Na-2H]- 402.07574 190.0
[M]+ 381.10052 194.6
[M]- 381.10162 194.6
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

No patent data available for this compound.