CID 3044728

Thieno(3,2-c)pyridinium, 5-(p-chlorophenacyl)-, bromide

Structural Information

Molecular Formula
C15H11ClNOS
SMILES
C1=CC(=CC=C1C(=O)C[N+]2=CC3=C(C=C2)SC=C3)Cl
InChI
InChI=1S/C15H11ClNOS/c16-13-3-1-11(2-4-13)14(18)10-17-7-5-15-12(9-17)6-8-19-15/h1-9H,10H2/q+1
InChIKey
NXSLGOPVCNQWPO-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-2-thieno[3,2-c]pyridin-5-ium-5-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.025 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.03228 163.3
[M+Na]+ 311.01422 174.4
[M-H]- 287.01772 170.8
[M+NH4]+ 306.05882 181.7
[M+K]+ 326.98816 162.6
[M+H-H2O]+ 271.02226 159.6
[M+HCOO]- 333.02320 177.5
[M+CH3COO]- 347.03885 190.1
[M+Na-2H]- 308.99967 168.2
[M]+ 288.02445 168.2
[M]- 288.02555 168.2
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.