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 178.6
[M+Na]+ 368.08447 186.3
[M-H]- 344.08797 186.0
[M+NH4]+ 363.12907 196.9
[M+K]+ 384.05841 182.0
[M+H-H2O]+ 328.09251 170.1
[M+HCOO]- 390.09345 198.5
[M+CH3COO]- 404.10910 209.2
[M+Na-2H]- 366.06992 175.1
[M]+ 345.09470 180.6
[M]- 345.09580 180.6
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.