CID 135412660

27315-02-2

Structural Information

Molecular Formula
C9H8N4O3
SMILES
CC(=O)NC1=[N+](C2=CC=CC=C2[N+](=N1)[O-])[O-]
InChI
InChI=1S/C9H8N4O3/c1-6(14)10-9-11-13(16)8-5-3-2-4-7(8)12(9)15/h2-5H,1H3,(H,10,11,14)
InChIKey
ULTDSZYCFJIPJB-UHFFFAOYSA-N
Compound name
N-(1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.05965 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.06693 146.7
[M+Na]+ 243.04887 162.6
[M+NH4]+ 238.09347 153.8
[M+K]+ 259.02281 161.1
[M-H]- 219.05237 149.4
[M+Na-2H]- 241.03432 152.1
[M]+ 220.05910 149.5
[M]- 220.06020 149.5
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.