CID 57331386

Pbtz169

Structural Information

Molecular Formula
C20H23F3N4O3S
SMILES
C1CCC(CC1)CN2CCN(CC2)C3=NC(=O)C4=C(S3)C(=CC(=C4)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C20H23F3N4O3S/c21-20(22,23)14-10-15-17(16(11-14)27(29)30)31-19(24-18(15)28)26-8-6-25(7-9-26)12-13-4-2-1-3-5-13/h10-11,13H,1-9,12H2
InChIKey
BJDZBXGJNBMCAV-UHFFFAOYSA-N
Compound name
2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

59
References

222
Patents

456.1443 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.15158 189.5
[M+Na]+ 479.13352 198.4
[M+NH4]+ 474.17812 193.6
[M+K]+ 495.10746 194.0
[M-H]- 455.13702 190.0
[M+Na-2H]- 477.11897 193.3
[M]+ 456.14375 190.8
[M]- 456.14485 190.8
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