CID 133036

R-84760 hydrochloride

Structural Information

Molecular Formula
C19H24Cl2N2OS
SMILES
C1CCN(C1)C[C@@H]2CSCCN2C(=O)[C@H]3CCC4=CC(=C(C=C34)Cl)Cl
InChI
InChI=1S/C19H24Cl2N2OS/c20-17-9-13-3-4-15(16(13)10-18(17)21)19(24)23-7-8-25-12-14(23)11-22-5-1-2-6-22/h9-10,14-15H,1-8,11-12H2/t14-,15+/m1/s1
InChIKey
RJMVKKVRRJUURW-CABCVRRESA-N
Compound name
[(1S)-5,6-dichloro-2,3-dihydro-1H-inden-1-yl]-[(3R)-3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

28
Patents

398.09863 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.10591 197.3
[M+Na]+ 421.08785 203.4
[M-H]- 397.09135 203.7
[M+NH4]+ 416.13245 212.2
[M+K]+ 437.06179 196.7
[M+H-H2O]+ 381.09589 190.1
[M+HCOO]- 443.09683 196.6
[M+CH3COO]- 457.11248 205.0
[M+Na-2H]- 419.07330 188.5
[M]+ 398.09808 196.1
[M]- 398.09918 196.1
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