CID 508854

Benzamide, n-[2-[[(3r)-1-[(5-chloro-2-thienyl)methyl]-3-pyrrolidinyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-

Structural Information

Molecular Formula
C19H19ClF3N3O2S
SMILES
C1CN(C[C@@H]1NC(=O)CNC(=O)C2=CC(=CC=C2)C(F)(F)F)CC3=CC=C(S3)Cl
InChI
InChI=1S/C19H19ClF3N3O2S/c20-16-5-4-15(29-16)11-26-7-6-14(10-26)25-17(27)9-24-18(28)12-2-1-3-13(8-12)19(21,22)23/h1-5,8,14H,6-7,9-11H2,(H,24,28)(H,25,27)/t14-/m1/s1
InChIKey
OBQHRLXHTZBCCS-CQSZACIVSA-N
Compound name
N-[2-[[(3R)-1-[(5-chlorothiophen-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

445.08386 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.09114 200.1
[M+Na]+ 468.07308 205.9
[M-H]- 444.07658 204.9
[M+NH4]+ 463.11768 212.2
[M+K]+ 484.04702 199.4
[M+H-H2O]+ 428.08112 190.5
[M+HCOO]- 490.08206 208.4
[M+CH3COO]- 504.09771 227.0
[M+Na-2H]- 466.05853 195.0
[M]+ 445.08331 199.0
[M]- 445.08441 199.0
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.