CID 3038233

Brn 0499391

Structural Information

Molecular Formula
C19H20F3N3S
SMILES
CN(C1CCN(C1)C(=S)NC2=CC=CC(=C2)C(F)(F)F)C3=CC=CC=C3
InChI
InChI=1S/C19H20F3N3S/c1-24(16-8-3-2-4-9-16)17-10-11-25(13-17)18(26)23-15-7-5-6-14(12-15)19(20,21)22/h2-9,12,17H,10-11,13H2,1H3,(H,23,26)
InChIKey
FSAYOINPSUKYAG-UHFFFAOYSA-N
Compound name
3-(N-methylanilino)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.133 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.14028 185.7
[M+Na]+ 402.12222 190.9
[M-H]- 378.12572 191.1
[M+NH4]+ 397.16682 198.3
[M+K]+ 418.09616 185.2
[M+H-H2O]+ 362.13026 174.2
[M+HCOO]- 424.13120 198.5
[M+CH3COO]- 438.14685 221.4
[M+Na-2H]- 400.10767 183.7
[M]+ 379.13245 180.6
[M]- 379.13355 180.6
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