CID 508846

Benzamide, n-[2-[[(3r)-1-[(3-methyl-2-thienyl)methyl]-3-pyrrolidinyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-

Structural Information

Molecular Formula
C20H22F3N3O2S
SMILES
CC1=C(SC=C1)CN2CC[C@H](C2)NC(=O)CNC(=O)C3=CC(=CC=C3)C(F)(F)F
InChI
InChI=1S/C20H22F3N3O2S/c1-13-6-8-29-17(13)12-26-7-5-16(11-26)25-18(27)10-24-19(28)14-3-2-4-15(9-14)20(21,22)23/h2-4,6,8-9,16H,5,7,10-12H2,1H3,(H,24,28)(H,25,27)/t16-/m1/s1
InChIKey
HTBUZFZXHBSOOV-MRXNPFEDSA-N
Compound name
N-[2-[[(3R)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.1385 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.14578 197.2
[M+Na]+ 448.12772 201.9
[M-H]- 424.13122 201.8
[M+NH4]+ 443.17232 209.2
[M+K]+ 464.10166 196.7
[M+H-H2O]+ 408.13576 187.0
[M+HCOO]- 470.13670 209.6
[M+CH3COO]- 484.15235 226.5
[M+Na-2H]- 446.11317 192.1
[M]+ 425.13795 194.2
[M]- 425.13905 194.2
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

No patent data available for this compound.