CID 117064676

2119224-22-3

Structural Information

Molecular Formula
C18H19FNO2PS
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C[C@@H]3C[C@H]2C[P@@]3C4=CC=C(C=C4)F
InChI
InChI=1S/C18H19FNO2PS/c1-13-2-8-18(9-3-13)24(21,22)20-11-17-10-15(20)12-23(17)16-6-4-14(19)5-7-16/h2-9,15,17H,10-12H2,1H3/t15-,17-,23+/m0/s1
InChIKey
UPOWUYAESRCGIJ-WSZRMNBISA-N
Compound name
(1S,4S,5S)-5-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-2-aza-5-phosphabicyclo[2.2.1]heptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.08582 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.09310 181.2
[M+Na]+ 386.07504 189.7
[M-H]- 362.07854 187.5
[M+NH4]+ 381.11964 199.0
[M+K]+ 402.04898 184.9
[M+H-H2O]+ 346.08308 172.0
[M+HCOO]- 408.08402 200.0
[M+CH3COO]- 422.09967 213.0
[M+Na-2H]- 384.06049 176.6
[M]+ 363.08527 182.6
[M]- 363.08637 182.6
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.