CID 89493462

1048692-61-0

Structural Information

Molecular Formula
C16H21F6N3S
SMILES
CC(C)[C@H](CN(C)C)NC(=S)NC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C16H21F6N3S/c1-9(2)13(8-25(3)4)24-14(26)23-12-6-10(15(17,18)19)5-11(7-12)16(20,21)22/h5-7,9,13H,8H2,1-4H3,(H2,23,24,26)/t13-/m0/s1
InChIKey
KRYYOIQNEMXCQT-ZDUSSCGKSA-N
Compound name
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R)-1-(dimethylamino)-3-methylbutan-2-yl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

401.13605 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.14333 189.1
[M+Na]+ 424.12527 190.3
[M+NH4]+ 419.16987 190.0
[M+K]+ 440.09921 186.5
[M-H]- 400.12877 183.0
[M+Na-2H]- 422.11072 188.0
[M]+ 401.13550 187.2
[M]- 401.13660 187.2
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