CID 122163230

1955522-93-6

Structural Information

Molecular Formula
C18H20FNO2S
SMILES
CC1=CC=C(C=C1)[C@@H]2CN(C[C@H]2S(=O)(=O)F)CC3=CC=CC=C3
InChI
InChI=1S/C18H20FNO2S/c1-14-7-9-16(10-8-14)17-12-20(13-18(17)23(19,21)22)11-15-5-3-2-4-6-15/h2-10,17-18H,11-13H2,1H3/t17-,18+/m0/s1
InChIKey
ASXOFJNTGXXYLS-ZWKOTPCHSA-N
Compound name
(3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-sulfonyl fluoride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.11987 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.12715 177.0
[M+Na]+ 356.10909 185.3
[M-H]- 332.11259 184.5
[M+NH4]+ 351.15369 191.9
[M+K]+ 372.08303 179.5
[M+H-H2O]+ 316.11713 168.4
[M+HCOO]- 378.11807 191.4
[M+CH3COO]- 392.13372 205.7
[M+Na-2H]- 354.09454 176.1
[M]+ 333.11932 177.0
[M]- 333.12042 177.0
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.