CID 3009724

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

Structural Information

Molecular Formula
C20H19ClN4O2S
SMILES
CN1C(=O)CSC2=C1C=CC(=C2)C(CN3C=NC=N3)OCC4=CC=C(C=C4)Cl
InChI
InChI=1S/C20H19ClN4O2S/c1-24-17-7-4-15(8-19(17)28-11-20(24)26)18(9-25-13-22-12-23-25)27-10-14-2-5-16(21)6-3-14/h2-8,12-13,18H,9-11H2,1H3
InChIKey
DNVHWEFLYMSDIX-UHFFFAOYSA-N
Compound name
7-[1-[(4-chlorophenyl)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

414.09174 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.09902 195.1
[M+Na]+ 437.08096 204.1
[M-H]- 413.08446 200.4
[M+NH4]+ 432.12556 204.1
[M+K]+ 453.05490 196.8
[M+H-H2O]+ 397.08900 184.7
[M+HCOO]- 459.08994 201.3
[M+CH3COO]- 473.10559 203.5
[M+Na-2H]- 435.06641 193.6
[M]+ 414.09119 199.8
[M]- 414.09229 199.8
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.