CID 11441340

851477-20-8

Structural Information

Molecular Formula
C17H21F6N3S
SMILES
CN(C)[C@H]1CCCC[C@@H]1NC(=S)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C17H21F6N3S/c1-26(2)14-6-4-3-5-13(14)25-15(27)24-12-8-10(16(18,19)20)7-11(9-12)17(21,22)23/h7-9,13-14H,3-6H2,1-2H3,(H2,24,25,27)/t13-,14-/m0/s1
InChIKey
NQRCAVZHOLYEBJ-KBPBESRZSA-N
Compound name
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2S)-2-(dimethylamino)cyclohexyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

182
Patents

413.13605 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.14333 188.7
[M+Na]+ 436.12527 192.6
[M-H]- 412.12877 187.4
[M+NH4]+ 431.16987 199.2
[M+K]+ 452.09921 187.3
[M+H-H2O]+ 396.13331 175.7
[M+HCOO]- 458.13425 195.6
[M+CH3COO]- 472.14990 231.9
[M+Na-2H]- 434.11072 185.8
[M]+ 413.13550 177.6
[M]- 413.13660 177.6
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