CID 3059533

76727-01-0

Structural Information

Molecular Formula
C18H25Cl2N3O4
SMILES
C1=CC(=CC=C1CC(C#N)C(=O)NC(CO)(CO)CO)N(CCCl)CCCl
InChI
InChI=1S/C18H25Cl2N3O4/c19-5-7-23(8-6-20)16-3-1-14(2-4-16)9-15(10-21)17(27)22-18(11-24,12-25)13-26/h1-4,15,24-26H,5-9,11-13H2,(H,22,27)
InChIKey
DCFZZOZHRIGCHZ-UHFFFAOYSA-N
Compound name
3-[4-[bis(2-chloroethyl)amino]phenyl]-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.12222 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.12950 192.4
[M+Na]+ 440.11144 198.8
[M+NH4]+ 435.15604 193.1
[M+K]+ 456.08538 191.7
[M-H]- 416.11494 184.2
[M+Na-2H]- 438.09689 191.4
[M]+ 417.12167 190.2
[M]- 417.12277 190.2
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.