CID 3039150

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

Structural Information

Molecular Formula
C9H7N3S
SMILES
C1N=NC2=CSC3=CC=CC=C3N21
InChI
InChI=1S/C9H7N3S/c1-2-4-8-7(3-1)12-6-10-11-9(12)5-13-8/h1-5H,6H2
InChIKey
XIPRFVZTWAXHIK-UHFFFAOYSA-N
Compound name
1H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

189.03607 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.043346 135.2
[M+Na]+ 212.025288 146.5
[M-H]- 188.028794 137.2
[M+NH4]+ 207.069893 155.7
[M+K]+ 227.999228 142.5
[M+H-H2O]+ 172.033330 128.3
[M+HCOO]- 234.034271 150.3
[M+CH3COO]- 248.049921 148.6
[M+Na-2H]- 210.010736 142.0
[M]+ 189.03552142 136.8
[M]- 189.03661858 136.8
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.