CID 5351372

Nsc637916

Structural Information

Molecular Formula
C22H16ClN5O4
SMILES
C1=CC(=CC=C1/C=C/2\C(=O)OC(=N2)C3=C(C=CC(=C3)[N+](=O)[O-])Cl)N(CCC#N)CCC#N
InChI
InChI=1S/C22H16ClN5O4/c23-19-8-7-17(28(30)31)14-18(19)21-26-20(22(29)32-21)13-15-3-5-16(6-4-15)27(11-1-9-24)12-2-10-25/h3-8,13-14H,1-2,11-12H2/b20-13+
InChIKey
QASRRVDNZSJTFB-DEDYPNTBSA-N
Compound name
3-[4-[(E)-[2-(2-chloro-5-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-(2-cyanoethyl)anilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.08908 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.09636 212.4
[M+Na]+ 472.07830 220.5
[M-H]- 448.08180 216.6
[M+NH4]+ 467.12290 216.5
[M+K]+ 488.05224 210.7
[M+H-H2O]+ 432.08634 196.3
[M+HCOO]- 494.08728 220.2
[M+CH3COO]- 508.10293 243.8
[M+Na-2H]- 470.06375 209.5
[M]+ 449.08853 205.4
[M]- 449.08963 205.4
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.