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 198.6
[M+Na]+ 438.09579 204.0
[M-H]- 414.09929 198.1
[M+NH4]+ 433.14039 207.3
[M+K]+ 454.06973 198.2
[M+H-H2O]+ 398.10383 187.3
[M+HCOO]- 460.10477 204.7
[M+CH3COO]- 474.12042 229.7
[M+Na-2H]- 436.08124 197.2
[M]+ 415.10602 196.6
[M]- 415.10712 196.6
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.