CID 3062858

8-nitro-1-phenyl-4h-(1,2,4)triazolo(3,4-c)(1,4)benzothiazine

Structural Information

Molecular Formula
C15H10N4O2S
SMILES
C1C2=NN=C(N2C3=C(S1)C=CC(=C3)[N+](=O)[O-])C4=CC=CC=C4
InChI
InChI=1S/C15H10N4O2S/c20-19(21)11-6-7-13-12(8-11)18-14(9-22-13)16-17-15(18)10-4-2-1-3-5-10/h1-8H,9H2
InChIKey
XHIGUZHWLPPOAB-UHFFFAOYSA-N
Compound name
8-nitro-1-phenyl-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

310.05246 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.05974 164.8
[M+Na]+ 333.04168 173.4
[M-H]- 309.04518 170.0
[M+NH4]+ 328.08628 178.7
[M+K]+ 349.01562 163.7
[M+H-H2O]+ 293.04972 160.3
[M+HCOO]- 355.05066 179.9
[M+CH3COO]- 369.06631 197.7
[M+Na-2H]- 331.02713 172.1
[M]+ 310.05191 164.3
[M]- 310.05301 164.3
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.