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 151.1
[M+Na]+ 346.94939 159.8
[M-H]- 322.95289 157.0
[M+NH4]+ 341.99399 167.0
[M+K]+ 362.92333 151.8
[M+H-H2O]+ 306.95743 150.7
[M+HCOO]- 368.95837 157.1
[M+CH3COO]- 382.97402 162.7
[M+Na-2H]- 344.93484 152.5
[M]+ 323.95962 163.4
[M]- 323.96072 163.4
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.