CID 2735806

5-{[(4-chlorophenyl)sulfanyl]methyl}-1h-1,2,3,4-tetrazole

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 143.2
[M+Na]+ 248.99722 154.4
[M-H]- 225.00072 143.9
[M+NH4]+ 244.04182 158.7
[M+K]+ 264.97116 148.4
[M+H-H2O]+ 209.00526 135.2
[M+HCOO]- 271.00620 153.9
[M+CH3COO]- 285.02185 155.2
[M+Na-2H]- 246.98267 146.4
[M]+ 226.00745 145.4
[M]- 226.00855 145.4
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