CID 3300354

1008571-93-4

Structural Information

Molecular Formula
C10H12BrNO4S2
SMILES
C1CCN(C(C1)C(=O)O)S(=O)(=O)C2=CC=C(S2)Br
InChI
InChI=1S/C10H12BrNO4S2/c11-8-4-5-9(17-8)18(15,16)12-6-2-1-3-7(12)10(13)14/h4-5,7H,1-3,6H2,(H,13,14)
InChIKey
MRICABAPAXKYHG-UHFFFAOYSA-N
Compound name
1-(5-bromothiophen-2-yl)sulfonylpiperidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.93912 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.94640 156.1
[M+Na]+ 375.92834 167.1
[M-H]- 351.93184 162.6
[M+NH4]+ 370.97294 173.5
[M+K]+ 391.90228 154.7
[M+H-H2O]+ 335.93638 157.4
[M+HCOO]- 397.93732 162.8
[M+CH3COO]- 411.95297 198.3
[M+Na-2H]- 373.91379 157.7
[M]+ 352.93857 174.5
[M]- 352.93967 174.5
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.