CID 293514

Nsc160145

Structural Information

Molecular Formula
C17H11F6NO2S
SMILES
CC(=O)N1C2=C(C=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O)SC3=CC=CC=C31
InChI
InChI=1S/C17H11F6NO2S/c1-9(25)24-11-4-2-3-5-13(11)27-14-8-10(6-7-12(14)24)15(26,16(18,19)20)17(21,22)23/h2-8,26H,1H3
InChIKey
ZAYHTINHCHFWIJ-UHFFFAOYSA-N
Compound name
1-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenothiazin-10-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

407.04147 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.04875 186.9
[M+Na]+ 430.03069 196.0
[M-H]- 406.03419 181.6
[M+NH4]+ 425.07529 198.1
[M+K]+ 446.00463 189.5
[M+H-H2O]+ 390.03873 175.5
[M+HCOO]- 452.03967 187.5
[M+CH3COO]- 466.05532 218.0
[M+Na-2H]- 428.01614 190.0
[M]+ 407.04092 180.9
[M]- 407.04202 180.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe