CID 117064497

1591861-38-9

Structural Information

Molecular Formula
C18H20NO2PS
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C[C@@H]3C[C@H]2C[P@@]3C4=CC=CC=C4
InChI
InChI=1S/C18H20NO2PS/c1-14-7-9-18(10-8-14)23(20,21)19-12-17-11-15(19)13-22(17)16-5-3-2-4-6-16/h2-10,15,17H,11-13H2,1H3/t15-,17-,22+/m0/s1
InChIKey
BWXYDSDVFPJTFY-GIMINZRKSA-N
Compound name
(1S,4S,5S)-2-(4-methylphenyl)sulfonyl-5-phenyl-2-aza-5-phosphabicyclo[2.2.1]heptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.09525 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.10253 175.6
[M+Na]+ 368.08447 187.0
[M+NH4]+ 363.12907 184.4
[M+K]+ 384.05841 181.8
[M-H]- 344.08797 179.3
[M+Na-2H]- 366.06992 180.9
[M]+ 345.09470 178.6
[M]- 345.09580 178.6
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.