CID 42609849

Btz043

Structural Information

Molecular Formula
C17H16F3N3O5S
SMILES
C[C@H]1COC2(O1)CCN(CC2)C3=NC(=O)C4=C(S3)C(=CC(=C4)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C17H16F3N3O5S/c1-9-8-27-16(28-9)2-4-22(5-3-16)15-21-14(24)11-6-10(17(18,19)20)7-12(23(25)26)13(11)29-15/h6-7,9H,2-5,8H2,1H3/t9-/m0/s1
InChIKey
GTUIRORNXIOHQR-VIFPVBQESA-N
Compound name
2-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

54
References

275
Patents

431.07626 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.08354 186.0
[M+Na]+ 454.06548 194.7
[M+NH4]+ 449.11008 191.2
[M+K]+ 470.03942 192.0
[M-H]- 430.06898 187.4
[M+Na-2H]- 452.05093 188.6
[M]+ 431.07571 187.8
[M]- 431.07681 187.8
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

patents stripe