CID 56776986

(3-(bromomethyl)-1-tosylazetidin-3-yl)methanol

Structural Information

Molecular Formula
C12H16BrNO3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CC(C2)(CO)CBr
InChI
InChI=1S/C12H16BrNO3S/c1-10-2-4-11(5-3-10)18(16,17)14-7-12(6-13,8-14)9-15/h2-5,15H,6-9H2,1H3
InChIKey
KQQMWQUXNMGDNO-UHFFFAOYSA-N
Compound name
[3-(bromomethyl)-1-(4-methylphenyl)sulfonylazetidin-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

72
Patents

333.00342 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.01070 147.4
[M+Na]+ 355.99264 157.0
[M-H]- 331.99614 153.8
[M+NH4]+ 351.03724 159.5
[M+K]+ 371.96658 148.2
[M+H-H2O]+ 316.00068 142.8
[M+HCOO]- 378.00162 159.1
[M+CH3COO]- 392.01727 201.2
[M+Na-2H]- 353.97809 153.5
[M]+ 333.00287 175.8
[M]- 333.00397 175.8
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

patents stripe