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: 2
Patents: 226.008 Da
Monoisotopic Mass: 2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	227.015276	143.2
[M+Na]+	248.997218	154.4
[M-H]-	225.000724	143.9
[M+NH4]+	244.041823	158.7
[M+K]+	264.971158	148.4
[M+H-H2O]+	209.005260	135.2
[M+HCOO]-	271.006201	153.9
[M+CH3COO]-	285.021851	155.2
[M+Na-2H]-	246.982666	146.4
[M]+	226.00745142	145.4
[M]-	226.00854858	145.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe