CID 366642

Nsc635317

Structural Information

Molecular Formula
C19H7Cl2N3O5
SMILES
C1=CC=C2C(=C1)N=C(O2)C3(C(=O)C(=O)N(C(=O)C3=O)C4=CC(=C(C=C4)Cl)Cl)C#N
InChI
InChI=1S/C19H7Cl2N3O5/c20-10-6-5-9(7-11(10)21)24-16(27)14(25)19(8-22,15(26)17(24)28)18-23-12-3-1-2-4-13(12)29-18/h1-7H
InChIKey
ZRCMNVCWZMGSFP-UHFFFAOYSA-N
Compound name
4-(1,3-benzoxazol-2-yl)-1-(3,4-dichlorophenyl)-2,3,5,6-tetraoxopiperidine-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.9763 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.98358 194.6
[M+Na]+ 449.96552 211.1
[M-H]- 425.96902 201.6
[M+NH4]+ 445.01012 205.2
[M+K]+ 465.93946 201.8
[M+H-H2O]+ 409.97356 179.8
[M+HCOO]- 471.97450 201.6
[M+CH3COO]- 485.99015 203.9
[M+Na-2H]- 447.95097 194.8
[M]+ 426.97575 196.0
[M]- 426.97685 196.0
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.