CID 44541120

959979-30-7

Structural Information

Molecular Formula
C23H25F6N3OS
SMILES
CC(C)(C)[C@@H](C(=O)N(C)CC1=CC=CC=C1)NC(=S)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C23H25F6N3OS/c1-21(2,3)18(19(33)32(4)13-14-8-6-5-7-9-14)31-20(34)30-17-11-15(22(24,25)26)10-16(12-17)23(27,28)29/h5-12,18H,13H2,1-4H3,(H2,30,31,34)/t18-/m1/s1
InChIKey
LTFFYVVCUVYZPE-GOSISDBHSA-N
Compound name
(2S)-N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N,3,3-trimethylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

505.16226 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.16954 206.1
[M+Na]+ 528.15148 207.6
[M+NH4]+ 523.19608 206.3
[M+K]+ 544.12542 203.7
[M-H]- 504.15498 200.7
[M+Na-2H]- 526.13693 206.4
[M]+ 505.16171 204.5
[M]- 505.16281 204.5
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

No patent data available for this compound.