CID 3062856

4h-s-triazolo(3,4-c)(1,4)benzothiazine, 8-nitro-

Structural Information

Molecular Formula
C9H6N4O2S
SMILES
C1C2=NN=CN2C3=C(S1)C=CC(=C3)[N+](=O)[O-]
InChI
InChI=1S/C9H6N4O2S/c14-13(15)6-1-2-8-7(3-6)12-5-10-11-9(12)4-16-8/h1-3,5H,4H2
InChIKey
ZRUGLRBLSZPTNS-UHFFFAOYSA-N
Compound name
8-nitro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.02115 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.02843 143.1
[M+Na]+ 257.01037 152.5
[M-H]- 233.01387 145.3
[M+NH4]+ 252.05497 160.5
[M+K]+ 272.98431 144.8
[M+H-H2O]+ 217.01841 140.3
[M+HCOO]- 279.01935 158.9
[M+CH3COO]- 293.03500 182.6
[M+Na-2H]- 254.99582 151.7
[M]+ 234.02060 142.8
[M]- 234.02170 142.8
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.