CID 9572161

Nsc706066

Structural Information

Molecular Formula
C22H17Cl2N3O8
SMILES
C1OC2=C(O1)C=C(C(=C2)/C=N/OCCCCO/N=C/C3=COC4=C(C3=O)C=C(C=C4Cl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C22H17Cl2N3O8/c23-15-6-16-21(28)14(11-31-22(16)17(24)7-15)10-26-35-4-2-1-3-34-25-9-13-5-19-20(33-12-32-19)8-18(13)27(29)30/h5-11H,1-4,12H2/b25-9+,26-10+
InChIKey
GMBIWYPUTUESIZ-ZZULHHKVSA-N
Compound name
6,8-dichloro-3-[(E)-4-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]oxybutoxyiminomethyl]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

521.03925 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.04653 226.0
[M+Na]+ 544.02847 232.5
[M-H]- 520.03197 237.6
[M+NH4]+ 539.07307 232.4
[M+K]+ 560.00241 227.6
[M+H-H2O]+ 504.03651 222.1
[M+HCOO]- 566.03745 240.1
[M+CH3COO]- 580.05310 242.6
[M+Na-2H]- 542.01392 232.0
[M]+ 521.03870 238.9
[M]- 521.03980 238.9
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.