CID 53425210

887593-59-1

Structural Information

Molecular Formula
C14H18BrNO4S
SMILES
CC(C)(C)OC(=O)N1CC(C1)S(=O)(=O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C14H18BrNO4S/c1-14(2,3)20-13(17)16-8-12(9-16)21(18,19)11-6-4-10(15)5-7-11/h4-7,12H,8-9H2,1-3H3
InChIKey
GBYNEEZSXKSQCS-UHFFFAOYSA-N
Compound name
tert-butyl 3-(4-bromophenyl)sulfonylazetidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

375.01398 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.02126 159.9
[M+Na]+ 398.00320 168.3
[M-H]- 374.00670 167.2
[M+NH4]+ 393.04780 169.1
[M+K]+ 413.97714 160.8
[M+H-H2O]+ 358.01124 153.8
[M+HCOO]- 420.01218 170.2
[M+CH3COO]- 434.02783 209.8
[M+Na-2H]- 395.98865 164.0
[M]+ 375.01343 189.3
[M]- 375.01453 189.3
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