CID 2810549

Maybridge3_002042

Structural Information

Molecular Formula
C21H17N3OS
SMILES
C1=CC=C2C(=C1)C=C(S2)C(=O)N(CC3=CC=CC=N3)CC4=CC=CC=N4
InChI
InChI=1S/C21H17N3OS/c25-21(20-13-16-7-1-2-10-19(16)26-20)24(14-17-8-3-5-11-22-17)15-18-9-4-6-12-23-18/h1-13H,14-15H2
InChIKey
PVXFFZVSGCCTOI-UHFFFAOYSA-N
Compound name
N,N-bis(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

359.10922 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.116496 183.5
[M+Na]+ 382.098438 191.6
[M-H]- 358.101944 193.2
[M+NH4]+ 377.143043 196.6
[M+K]+ 398.072378 185.6
[M+H-H2O]+ 342.106480 173.5
[M+HCOO]- 404.107421 202.3
[M+CH3COO]- 418.123071 194.2
[M+Na-2H]- 380.083886 187.2
[M]+ 359.10867142 187.7
[M]- 359.10976858 187.7
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.