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

73
Patents

331.1242 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.131476 173.7
[M+Na]+ 354.113418 178.4
[M-H]- 330.116924 181.0
[M+NH4]+ 349.158023 181.4
[M+K]+ 370.087358 177.9
[M+H-H2O]+ 314.121460 159.7
[M+HCOO]- 376.122401 186.8
[M+CH3COO]- 390.138051 207.6
[M+Na-2H]- 352.098866 176.6
[M]+ 331.12365142 184.6
[M]- 331.12474858 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