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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.11583 169.3
[M+Na]+ 340.09777 176.1
[M-H]- 316.10127 176.2
[M+NH4]+ 335.14237 177.6
[M+K]+ 356.07171 174.4
[M+H-H2O]+ 300.10581 156.2
[M+HCOO]- 362.10675 182.3
[M+CH3COO]- 376.12240 203.9
[M+Na-2H]- 338.08322 172.2
[M]+ 317.10800 179.6
[M]- 317.10910 179.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.