CID 56776985

3,3-bis(bromomethyl)-1-(4-methylbenzenesulfonyl)azetidine

Structural Information

Molecular Formula
C12H15Br2NO2S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CC(C2)(CBr)CBr
InChI
InChI=1S/C12H15Br2NO2S/c1-10-2-4-11(5-3-10)18(16,17)15-8-12(6-13,7-14)9-15/h2-5H,6-9H2,1H3
InChIKey
IOQDNRYTTAIWTH-UHFFFAOYSA-N
Compound name
3,3-bis(bromomethyl)-1-(4-methylphenyl)sulfonylazetidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

85
Patents

394.91904 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.92632 133.6
[M+Na]+ 417.90826 143.7
[M-H]- 393.91176 141.7
[M+NH4]+ 412.95286 146.2
[M+K]+ 433.88220 130.6
[M+H-H2O]+ 377.91630 138.6
[M+HCOO]- 439.91724 143.5
[M+CH3COO]- 453.93289 215.6
[M+Na-2H]- 415.89371 141.3
[M]+ 394.91849 175.8
[M]- 394.91959 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