CID 102787

Einecs 219-054-3

Structural Information

Molecular Formula
C19H20F3NOS
SMILES
CN(C)CCCC1(C2=CC=CC=C2SC3=C1C=C(C=C3)C(F)(F)F)O
InChI
InChI=1S/C19H20F3NOS/c1-23(2)11-5-10-18(24)14-6-3-4-7-16(14)25-17-9-8-13(12-15(17)18)19(20,21)22/h3-4,6-9,12,24H,5,10-11H2,1-2H3
InChIKey
QWIVUCLTMDQHOY-UHFFFAOYSA-N
Compound name
9-[3-(dimethylamino)propyl]-2-(trifluoromethyl)thioxanthen-9-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

2
Patents

367.12177 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.12905 181.6
[M+Na]+ 390.11099 189.4
[M-H]- 366.11449 182.2
[M+NH4]+ 385.15559 198.4
[M+K]+ 406.08493 183.7
[M+H-H2O]+ 350.11903 172.2
[M+HCOO]- 412.11997 191.1
[M+CH3COO]- 426.13562 218.8
[M+Na-2H]- 388.09644 185.3
[M]+ 367.12122 181.3
[M]- 367.12232 181.3
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