CID 461523

Chembl154673

Structural Information

Molecular Formula
C17H15F3N2O2S2
SMILES
C1COCCN1C2=C(C(=C3C(=C2F)SN(S3=O)CC4=CC=CC=C4)F)F
InChI
InChI=1S/C17H15F3N2O2S2/c18-12-13(19)17-16(14(20)15(12)21-6-8-24-9-7-21)25-22(26(17)23)10-11-4-2-1-3-5-11/h1-5H,6-10H2
InChIKey
RLUFTXJZOKTEHD-UHFFFAOYSA-N
Compound name
2-benzyl-4,6,7-trifluoro-5-morpholin-4-yl-1lambda4,3,2-benzodithiazole 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.0527 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.05998 183.7
[M+Na]+ 423.04192 194.3
[M-H]- 399.04542 188.4
[M+NH4]+ 418.08652 195.0
[M+K]+ 439.01586 187.7
[M+H-H2O]+ 383.04996 174.1
[M+HCOO]- 445.05090 187.8
[M+CH3COO]- 459.06655 192.7
[M+Na-2H]- 421.02737 179.8
[M]+ 400.05215 182.4
[M]- 400.05325 182.4
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.