CID 2735806

18527-31-6

Structural Information

Molecular Formula
C8H7ClN4S
SMILES
C1=CC(=CC=C1SCC2=NNN=N2)Cl
InChI
InChI=1S/C8H7ClN4S/c9-6-1-3-7(4-2-6)14-5-8-10-12-13-11-8/h1-4H,5H2,(H,10,11,12,13)
InChIKey
CHUZWYSHNLSTHB-UHFFFAOYSA-N
Compound name
5-[(4-chlorophenyl)sulfanylmethyl]-2H-tetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

36
Patents

226.008 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.01528 145.3
[M+Na]+ 248.99722 159.6
[M+NH4]+ 244.04182 153.4
[M+K]+ 264.97116 152.1
[M-H]- 225.00072 147.0
[M+Na-2H]- 246.98267 152.9
[M]+ 226.00745 148.4
[M]- 226.00855 148.4
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

patents stripe