CID 135427573

Nsc623606

Structural Information

Molecular Formula
C7H5N5O4
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])[N+](=NC(=[N+]2[O-])N)[O-]
InChI
InChI=1S/C7H5N5O4/c8-7-9-11(14)6-3-4(12(15)16)1-2-5(6)10(7)13/h1-3H,(H2,8,9)
InChIKey
OJMWWLBHDZZSMF-UHFFFAOYSA-N
Compound name
7-nitro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

82
Patents

223.03415 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.04143 146.9
[M+Na]+ 246.02337 154.6
[M-H]- 222.02687 146.1
[M+NH4]+ 241.06797 157.9
[M+K]+ 261.99731 138.3
[M+H-H2O]+ 206.03141 152.0
[M+HCOO]- 268.03235 165.8
[M+CH3COO]- 282.04800 170.9
[M+Na-2H]- 244.00882 160.4
[M]+ 223.03360 139.6
[M]- 223.03470 139.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe