CID 17754087

Ns00070755

Structural Information

Molecular Formula
C14H16BrCl2NO2S
SMILES
C[C@@H]1[C@](C1(Cl)Cl)(C(=O)N[C@H](C)C2=CC=C(C=C2)Br)[S@](=O)C
InChI
InChI=1S/C14H16BrCl2NO2S/c1-8(10-4-6-11(15)7-5-10)18-12(19)13(21(3)20)9(2)14(13,16)17/h4-9H,1-3H3,(H,18,19)/t8-,9-,13-,21-/m1/s1
InChIKey
VMASMYSTIDDLTO-KESBKRNTSA-N
Compound name
(1R,3R)-N-[(1R)-1-(4-bromophenyl)ethyl]-2,2-dichloro-3-methyl-1-[(R)-methylsulfinyl]cyclopropane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.94623 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.95351 154.4
[M+Na]+ 433.93545 167.6
[M-H]- 409.93895 163.9
[M+NH4]+ 428.98005 170.1
[M+K]+ 449.90939 154.3
[M+H-H2O]+ 393.94349 158.1
[M+HCOO]- 455.94443 160.5
[M+CH3COO]- 469.96008 217.9
[M+Na-2H]- 431.92090 158.1
[M]+ 410.94568 180.4
[M]- 410.94678 180.4
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.