CID 383766

Nsc672210

Structural Information

Molecular Formula
C18H10N6O6
SMILES
C1=CC=C(C=C1)C2=NO[N+](=O)C2=C3C(=NON3[O-])C4=[N+](ON=C4C5=CC=CC=C5)[O-]
InChI
InChI=1S/C18H10N6O6/c25-22-16(13(19-28-22)11-7-3-1-4-8-11)15-18(24(27)30-21-15)17-14(20-29-23(17)26)12-9-5-2-6-10-12/h1-10H
InChIKey
VJRYFZKGWPPSFC-UHFFFAOYSA-N
Compound name
3-[2-oxido-4-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)-1,2,5-oxadiazol-3-ylidene]-4-phenyl-1,2,5-oxadiazol-2-ium 2-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.0662 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.07348 193.3
[M+Na]+ 429.05542 199.5
[M-H]- 405.05892 203.2
[M+NH4]+ 424.10002 193.5
[M+K]+ 445.02936 188.1
[M+H-H2O]+ 389.06346 190.9
[M+HCOO]- 451.06440 206.2
[M+CH3COO]- 465.08005 201.6
[M+Na-2H]- 427.04087 196.0
[M]+ 406.06565 189.4
[M]- 406.06675 189.4
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.