CID 3009721

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

Structural Information

Molecular Formula
C18H20N6O2S
SMILES
CN1C(=O)CSC2=C1C=CC(=C2)C(CN3C=NC=N3)C(CN4C=CN=C4)O
InChI
InChI=1S/C18H20N6O2S/c1-22-15-3-2-13(6-17(15)27-9-18(22)26)14(7-24-12-20-10-21-24)16(25)8-23-5-4-19-11-23/h2-6,10-12,14,16,25H,7-9H2,1H3
InChIKey
HVQZICQWPSLWPW-UHFFFAOYSA-N
Compound name
7-[3-hydroxy-4-imidazol-1-yl-1-(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

384.13684 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.14412 187.5
[M+Na]+ 407.12606 196.4
[M-H]- 383.12956 190.6
[M+NH4]+ 402.17066 195.5
[M+K]+ 423.10000 190.5
[M+H-H2O]+ 367.13410 178.0
[M+HCOO]- 429.13504 196.6
[M+CH3COO]- 443.15069 195.7
[M+Na-2H]- 405.11151 184.6
[M]+ 384.13629 190.5
[M]- 384.13739 190.5
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.