CID 484719

3-cyano-7-nitropyrazolo[5,1-c][1,2,4] benzotriazine 5-oxide

Structural Information

Molecular Formula
C10H4N6O3
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])[N+](=NC3=C(C=NN23)C#N)[O-]
InChI
InChI=1S/C10H4N6O3/c11-4-6-5-12-14-8-2-1-7(16(18)19)3-9(8)15(17)13-10(6)14/h1-3,5H
InChIKey
IIVIXYHLOUZESR-UHFFFAOYSA-N
Compound name
7-nitro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.0345 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.04178 159.9
[M+Na]+ 279.02372 170.7
[M-H]- 255.02722 158.4
[M+NH4]+ 274.06832 170.7
[M+K]+ 294.99766 157.2
[M+H-H2O]+ 239.03176 151.9
[M+HCOO]- 301.03270 175.4
[M+CH3COO]- 315.04835 193.6
[M+Na-2H]- 277.00917 170.4
[M]+ 256.03395 152.8
[M]- 256.03505 152.8
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.