CID 580005

Mls000039447

Structural Information

Molecular Formula
C17H13N5S
SMILES
C1=CC=C2C(=C1)C=CC=C2N3C(=NN=N3)SCC4=CC=CC=N4
InChI
InChI=1S/C17H13N5S/c1-2-9-15-13(6-1)7-5-10-16(15)22-17(19-20-21-22)23-12-14-8-3-4-11-18-14/h1-11H,12H2
InChIKey
NCICTBGFMGRHNY-UHFFFAOYSA-N
Compound name
2-[(1-naphthalen-1-yltetrazol-5-yl)sulfanylmethyl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

319.08917 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.09645 171.6
[M+Na]+ 342.07839 183.9
[M-H]- 318.08189 176.7
[M+NH4]+ 337.12299 182.6
[M+K]+ 358.05233 175.7
[M+H-H2O]+ 302.08643 161.0
[M+HCOO]- 364.08737 187.0
[M+CH3COO]- 378.10302 182.5
[M+Na-2H]- 340.06384 177.0
[M]+ 319.08862 175.6
[M]- 319.08972 175.6
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.