CID 3043801

C 2135

Structural Information

Molecular Formula
C13H8F3N3O2S
SMILES
C1=CC(=CC(=C1)N2C=NS(=O)(=O)C3=C2C=CN=C3)C(F)(F)F
InChI
InChI=1S/C13H8F3N3O2S/c14-13(15,16)9-2-1-3-10(6-9)19-8-18-22(20,21)12-7-17-5-4-11(12)19/h1-8H
InChIKey
AYVFALCVTHSZIT-UHFFFAOYSA-N
Compound name
4-[3-(trifluoromethyl)phenyl]pyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.02893 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.03621 168.4
[M+Na]+ 350.01815 180.8
[M-H]- 326.02165 168.9
[M+NH4]+ 345.06275 181.9
[M+K]+ 365.99209 174.4
[M+H-H2O]+ 310.02619 157.2
[M+HCOO]- 372.02713 178.5
[M+CH3COO]- 386.04278 178.7
[M+Na-2H]- 348.00360 174.5
[M]+ 327.02838 167.5
[M]- 327.02948 167.5
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.