CID 10065295

133891-87-9

Structural Information

Molecular Formula
C18H21NO3S
SMILES
CC1(CN(C1)C(C2=CC=CC=C2)C3=CC=CC=C3)OS(=O)(=O)C
InChI
InChI=1S/C18H21NO3S/c1-18(22-23(2,20)21)13-19(14-18)17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
InChIKey
HLYCKHOZSJZTKH-UHFFFAOYSA-N
Compound name
(1-benzhydryl-3-methylazetidin-3-yl) methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

331.1242 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.13148 173.7
[M+Na]+ 354.11342 178.4
[M-H]- 330.11692 181.0
[M+NH4]+ 349.15802 181.4
[M+K]+ 370.08736 177.9
[M+H-H2O]+ 314.12146 159.7
[M+HCOO]- 376.12240 186.8
[M+CH3COO]- 390.13805 207.6
[M+Na-2H]- 352.09887 176.6
[M]+ 331.12365 184.6
[M]- 331.12475 184.6
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

patents stripe