CID 5275132

5-[3-(2-chlorophenoxy)propylsulfanyl]-1-(1-naphthyl)tetrazole

Structural Information

Molecular Formula
C20H17ClN4OS
SMILES
C1=CC=C2C(=C1)C=CC=C2N3C(=NN=N3)SCCCOC4=CC=CC=C4Cl
InChI
InChI=1S/C20H17ClN4OS/c21-17-10-3-4-12-19(17)26-13-6-14-27-20-22-23-24-25(20)18-11-5-8-15-7-1-2-9-16(15)18/h1-5,7-12H,6,13-14H2
InChIKey
ZIJMNCOHPRENDJ-UHFFFAOYSA-N
Compound name
5-[3-(2-chlorophenoxy)propylsulfanyl]-1-naphthalen-1-yltetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.08115 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.08843 189.8
[M+Na]+ 419.07037 201.5
[M-H]- 395.07387 195.8
[M+NH4]+ 414.11497 199.9
[M+K]+ 435.04431 192.8
[M+H-H2O]+ 379.07841 179.1
[M+HCOO]- 441.07935 200.9
[M+CH3COO]- 455.09500 199.7
[M+Na-2H]- 417.05582 192.6
[M]+ 396.08060 197.9
[M]- 396.08170 197.9
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.