CID 379425

Nsc663967

Structural Information

Molecular Formula
C10H12N4O8
SMILES
COC1(C2=NO[N+](=C2C(C3=[N+](ON=C31)[O-])(OC)OC)[O-])OC
InChI
InChI=1S/C10H12N4O8/c1-17-9(18-2)5-7(13(15)21-11-5)10(19-3,20-4)8-6(9)12-22-14(8)16/h1-4H3
InChIKey
ZOFXXAJBJNPLEV-UHFFFAOYSA-N
Compound name
4,4,8,8-tetramethoxy-1,7-dioxido-[1,2,5]oxadiazolo[3,4-f][2,1,3]benzoxadiazole-1,7-diium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.06552 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.07280 164.1
[M+Na]+ 339.05474 175.1
[M-H]- 315.05824 165.7
[M+NH4]+ 334.09934 177.7
[M+K]+ 355.02868 167.4
[M+H-H2O]+ 299.06278 166.7
[M+HCOO]- 361.06372 180.5
[M+CH3COO]- 375.07937 185.7
[M+Na-2H]- 337.04019 178.4
[M]+ 316.06497 171.0
[M]- 316.06607 171.0
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.