CID 257350

21443-52-7

Structural Information

Molecular Formula
C16H8N4O8
SMILES
C1=CC(=CC=C1C(=O)C2=NO[N+](=C2C(=O)C3=CC=C(C=C3)[N+](=O)[O-])[O-])[N+](=O)[O-]
InChI
InChI=1S/C16H8N4O8/c21-15(9-1-5-11(6-2-9)18(23)24)13-14(20(27)28-17-13)16(22)10-3-7-12(8-4-10)19(25)26/h1-8H
InChIKey
AMAPWVDLJAKJDT-UHFFFAOYSA-N
Compound name
[4-(4-nitrobenzoyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-(4-nitrophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.0342 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.04148 189.5
[M+Na]+ 407.02342 191.9
[M-H]- 383.02692 196.3
[M+NH4]+ 402.06802 193.6
[M+K]+ 422.99736 177.6
[M+H-H2O]+ 367.03146 191.6
[M+HCOO]- 429.03240 208.5
[M+CH3COO]- 443.04805 197.9
[M+Na-2H]- 405.00887 197.7
[M]+ 384.03365 184.7
[M]- 384.03475 184.7
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.