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 186.2
[M+Na]+ 424.12527 190.5
[M-H]- 400.12877 182.5
[M+NH4]+ 419.16987 197.3
[M+K]+ 440.09921 186.5
[M+H-H2O]+ 384.13331 173.6
[M+HCOO]- 446.13425 193.9
[M+CH3COO]- 460.14990 232.6
[M+Na-2H]- 422.11072 182.1
[M]+ 401.13550 179.2
[M]- 401.13660 179.2
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