CID 3062859

4h-s-triazolo(3,4-c)(1,4)benzothiazine, 1-methyl-7-nitro-

Structural Information

Molecular Formula
C10H8N4O2S
SMILES
CC1=NN=C2N1C3=C(C=C(C=C3)[N+](=O)[O-])SC2
InChI
InChI=1S/C10H8N4O2S/c1-6-11-12-10-5-17-9-4-7(14(15)16)2-3-8(9)13(6)10/h2-4H,5H2,1H3
InChIKey
BKOVBFLGYZPCOL-UHFFFAOYSA-N
Compound name
1-methyl-7-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

248.0368 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.04408 148.4
[M+Na]+ 271.02602 158.2
[M-H]- 247.02952 150.8
[M+NH4]+ 266.07062 165.5
[M+K]+ 286.99996 150.2
[M+H-H2O]+ 231.03406 145.7
[M+HCOO]- 293.03500 163.8
[M+CH3COO]- 307.05065 186.7
[M+Na-2H]- 269.01147 155.8
[M]+ 248.03625 148.9
[M]- 248.03735 148.9
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.