CID 49747672

Akos008676151

Structural Information

Molecular Formula
C12H15BrN2O2S3
SMILES
CN(C)C(CNS(=O)(=O)C1=CC=C(S1)Br)C2=CC=CS2
InChI
InChI=1S/C12H15BrN2O2S3/c1-15(2)9(10-4-3-7-18-10)8-14-20(16,17)12-6-5-11(13)19-12/h3-7,9,14H,8H2,1-2H3
InChIKey
XABWCJFNEOLSCJ-UHFFFAOYSA-N
Compound name
5-bromo-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]thiophene-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

393.9479 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.95518 166.0
[M+Na]+ 416.93712 178.9
[M-H]- 392.94062 176.4
[M+NH4]+ 411.98172 185.6
[M+K]+ 432.91106 165.4
[M+H-H2O]+ 376.94516 165.8
[M+HCOO]- 438.94610 176.4
[M+CH3COO]- 452.96175 214.8
[M+Na-2H]- 414.92257 169.0
[M]+ 393.94735 188.4
[M]- 393.94845 188.4
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.