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]+ 394.955176 166.0
[M+Na]+ 416.937118 178.9
[M-H]- 392.940624 176.4
[M+NH4]+ 411.981723 185.6
[M+K]+ 432.911058 165.4
[M+H-H2O]+ 376.945160 165.8
[M+HCOO]- 438.946101 176.4
[M+CH3COO]- 452.961751 214.8
[M+Na-2H]- 414.922566 169.0
[M]+ 393.94735142 188.4
[M]- 393.94844858 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.