CID 3009725

7-[1-[(2,4-dichlorophenyl)methoxy]-2-(1,2,4-triazol-1-yl)ethyl]-4-methyl-1,4-benzothiazin-3-one

Structural Information

Molecular Formula
C20H18Cl2N4O2S
SMILES
CN1C(=O)CSC2=C1C=CC(=C2)C(CN3C=NC=N3)OCC4=C(C=C(C=C4)Cl)Cl
InChI
InChI=1S/C20H18Cl2N4O2S/c1-25-17-5-3-13(6-19(17)29-10-20(25)27)18(8-26-12-23-11-24-26)28-9-14-2-4-15(21)7-16(14)22/h2-7,11-12,18H,8-10H2,1H3
InChIKey
KBBFMUBPZQFQPT-UHFFFAOYSA-N
Compound name
7-[1-[(2,4-dichlorophenyl)methoxy]-2-(1,2,4-triazol-1-yl)ethyl]-4-methyl-1,4-benzothiazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

448.05276 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.06004 199.8
[M+Na]+ 471.04198 209.6
[M-H]- 447.04548 204.7
[M+NH4]+ 466.08658 208.2
[M+K]+ 487.01592 202.0
[M+H-H2O]+ 431.05002 189.8
[M+HCOO]- 493.05096 200.9
[M+CH3COO]- 507.06661 207.7
[M+Na-2H]- 469.02743 197.0
[M]+ 448.05221 205.9
[M]- 448.05331 205.9
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.