CID 3009720

2h-1,4-benzothiazin-3(4h)-one, 7-[2-hydroxy-3-(1h-1,2,4-triazol-1-yl)-1-(1h-1,2,4-triazol-1-ylmethyl)propyl]-4-methyl-

Structural Information

Molecular Formula
C17H19N7O2S
SMILES
CN1C(=O)CSC2=C1C=CC(=C2)C(CN3C=NC=N3)C(CN4C=NC=N4)O
InChI
InChI=1S/C17H19N7O2S/c1-22-14-3-2-12(4-16(14)27-7-17(22)26)13(5-23-10-18-8-20-23)15(25)6-24-11-19-9-21-24/h2-4,8-11,13,15,25H,5-7H2,1H3
InChIKey
GGGPEXJLTHZAEN-UHFFFAOYSA-N
Compound name
7-[3-hydroxy-1,4-bis(1,2,4-triazol-1-yl)butan-2-yl]-4-methyl-1,4-benzothiazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

385.13208 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.13936 186.7
[M+Na]+ 408.12130 196.1
[M-H]- 384.12480 188.9
[M+NH4]+ 403.16590 193.3
[M+K]+ 424.09524 190.1
[M+H-H2O]+ 368.12934 177.0
[M+HCOO]- 430.13028 194.9
[M+CH3COO]- 444.14593 194.6
[M+Na-2H]- 406.10675 184.2
[M]+ 385.13153 189.8
[M]- 385.13263 189.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.