CID 496737

Nsc697944

Structural Information

Molecular Formula

C₁₇H₁₉NO₃S

SMILES

CC1C(CN1S(=O)(=O)C2=CC=C(C=C2)C)(C3=CC=CC=C3)O

InChI

InChI=1S/C17H19NO3S/c1-13-8-10-16(11-9-13)22(20,21)18-12-17(19,14(18)2)15-6-4-3-5-7-15/h3-11,14,19H,12H2,1-2H3

InChIKey

AQBILCYZCIMWEM-UHFFFAOYSA-N

Compound name

2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylazetidin-3-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 317.10855 Da
Monoisotopic Mass: 2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	318.115826	169.3
[M+Na]+	340.097768	176.1
[M-H]-	316.101274	176.2
[M+NH4]+	335.142373	177.6
[M+K]+	356.071708	174.4
[M+H-H2O]+	300.105810	156.2
[M+HCOO]-	362.106751	182.3
[M+CH3COO]-	376.122401	203.9
[M+Na-2H]-	338.083216	172.2
[M]+	317.10800142	179.6
[M]-	317.10909858	179.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.