CID 16462739

1365836-42-5

Structural Information

Molecular Formula
C9H13BrN2O2S2
SMILES
C1CNCCN(C1)S(=O)(=O)C2=CC=C(S2)Br
InChI
InChI=1S/C9H13BrN2O2S2/c10-8-2-3-9(15-8)16(13,14)12-6-1-4-11-5-7-12/h2-3,11H,1,4-7H2
InChIKey
CXRAIDIJRYQVIW-UHFFFAOYSA-N
Compound name
1-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.96017 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.96745 144.6
[M+Na]+ 346.94939 144.0
[M+NH4]+ 341.99399 148.2
[M+K]+ 362.92333 145.5
[M-H]- 322.95289 144.0
[M+Na-2H]- 344.93484 146.4
[M]+ 323.95962 143.9
[M]- 323.96072 143.9
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

No patent data available for this compound.