CID 210915

Brn 0430713

Structural Information

Molecular Formula
C16H17Cl2N3O
SMILES
C1=CC(=CC=C1NC(=O)C2=CC=NC=C2)N(CCCl)CCCl
InChI
InChI=1S/C16H17Cl2N3O/c17-7-11-21(12-8-18)15-3-1-14(2-4-15)20-16(22)13-5-9-19-10-6-13/h1-6,9-10H,7-8,11-12H2,(H,20,22)
InChIKey
LEFSIKCCDLFPPQ-UHFFFAOYSA-N
Compound name
N-[4-[bis(2-chloroethyl)amino]phenyl]pyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.07486 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.08214 176.9
[M+Na]+ 360.06408 190.7
[M+NH4]+ 355.10868 184.8
[M+K]+ 376.03802 181.8
[M-H]- 336.06758 181.6
[M+Na-2H]- 358.04953 185.8
[M]+ 337.07431 180.7
[M]- 337.07541 180.7
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.