CID 484733

3-nitro-8-chloropyrazolo[5,1-c][1,2,4] benzotriazine 5-oxide

Structural Information

Molecular Formula
C9H4ClN5O3
SMILES
C1=CC2=C(C=C1Cl)N3C(=C(C=N3)[N+](=O)[O-])N=[N+]2[O-]
InChI
InChI=1S/C9H4ClN5O3/c10-5-1-2-6-7(3-5)13-9(12-14(6)16)8(4-11-13)15(17)18/h1-4H
InChIKey
QAXPRKMNGKMSOO-UHFFFAOYSA-N
Compound name
8-chloro-3-nitro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.00027 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.00755 154.1
[M+Na]+ 287.98949 164.6
[M-H]- 263.99299 154.2
[M+NH4]+ 283.03409 167.5
[M+K]+ 303.96343 151.4
[M+H-H2O]+ 247.99753 154.8
[M+HCOO]- 309.99847 169.5
[M+CH3COO]- 324.01412 181.3
[M+Na-2H]- 285.97494 166.6
[M]+ 264.99972 154.2
[M]- 265.00082 154.2
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.