CID 6447564

Trihydroxy-tert-butylamide of dichloroethyl-aminobenzylidenecyanoacetic acid

Structural Information

Molecular Formula
C18H23Cl2N3O4
SMILES
C1=CC(=CC=C1/C=C(\C#N)/C(=O)NC(CO)(CO)CO)N(CCCl)CCCl
InChI
InChI=1S/C18H23Cl2N3O4/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/h1-4,9,24-26H,5-8,11-13H2,(H,22,27)/b15-9+
InChIKey
IGYUHHCFWFPJOD-OQLLNIDSSA-N
Compound name
(E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.10657 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.11385 192.1
[M+Na]+ 438.09579 198.6
[M+NH4]+ 433.14039 192.6
[M+K]+ 454.06973 191.4
[M-H]- 414.09929 183.8
[M+Na-2H]- 436.08124 191.0
[M]+ 415.10602 189.9
[M]- 415.10712 189.9
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.