CID 29120

1h-tetrazole, 5-(((m-chlorophenyl)thio)methyl)-

Structural Information

Molecular Formula
C8H7ClN4S
SMILES
C1=CC(=CC(=C1)Cl)SCC2=NNN=N2
InChI
InChI=1S/C8H7ClN4S/c9-6-2-1-3-7(4-6)14-5-8-10-12-13-11-8/h1-4H,5H2,(H,10,11,12,13)
InChIKey
QXHAUJZTOFQRPP-UHFFFAOYSA-N
Compound name
5-[(3-chlorophenyl)sulfanylmethyl]-2H-tetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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

No literature data available for this compound.

Patent stripe

patents stripe