CID 12570096

5-(2-chlorobenzyl)thieno(3,2-c)pyridinium

Structural Information

Molecular Formula
C14H11ClNS
SMILES
C1=CC=C(C(=C1)C[N+]2=CC3=C(C=C2)SC=C3)Cl
InChI
InChI=1S/C14H11ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-8,10H,9H2/q+1
InChIKey
OQXLLGWEACZMFD-UHFFFAOYSA-N
Compound name
5-[(2-chlorophenyl)methyl]thieno[3,2-c]pyridin-5-ium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1
Patents

260.03006 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.03734 155.4
[M+Na]+ 283.01928 167.4
[M-H]- 259.02278 163.0
[M+NH4]+ 278.06388 175.3
[M+K]+ 298.99322 155.3
[M+H-H2O]+ 243.02732 151.9
[M+HCOO]- 305.02826 170.7
[M+CH3COO]- 319.04391 185.5
[M+Na-2H]- 281.00473 161.8
[M]+ 260.02951 159.9
[M]- 260.03061 159.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.