CID 5936484

Nsc641754

Structural Information

Molecular Formula
C23H18Cl2N4O3
SMILES
C1=CC(=CC=C1/C=C/2\C(=O)OC(=N2)COC3=C(C=C(C=C3)Cl)Cl)N(CCC#N)CCC#N
InChI
InChI=1S/C23H18Cl2N4O3/c24-17-5-8-21(19(25)14-17)31-15-22-28-20(23(30)32-22)13-16-3-6-18(7-4-16)29(11-1-9-26)12-2-10-27/h3-8,13-14H,1-2,11-12,15H2/b20-13+
InChIKey
HEJYTEMZKXARCP-DEDYPNTBSA-N
Compound name
3-[N-(2-cyanoethyl)-4-[(E)-[2-[(2,4-dichlorophenoxy)methyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]anilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.0756 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.08288 204.6
[M+Na]+ 491.06482 215.2
[M-H]- 467.06832 209.0
[M+NH4]+ 486.10942 210.0
[M+K]+ 507.03876 206.6
[M+H-H2O]+ 451.07286 186.6
[M+HCOO]- 513.07380 209.3
[M+CH3COO]- 527.08945 248.4
[M+Na-2H]- 489.05027 201.0
[M]+ 468.07505 201.2
[M]- 468.07615 201.2
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.