CID 331766

53918-41-5

Structural Information

Molecular Formula

C₁₀H₈N₄S

SMILES

C#CCSC1=NN=NN1C2=CC=CC=C2

InChI

InChI=1S/C10H8N4S/c1-2-8-15-10-11-12-13-14(10)9-6-4-3-5-7-9/h1,3-7H,8H2

InChIKey

IQGCLAHBIJSVEY-UHFFFAOYSA-N

Compound name

1-phenyl-5-prop-2-ynylsulfanyltetrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 216.04697 Da
Monoisotopic Mass: 1.5
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]+	217.05425	144.4
[M+Na]+	239.03619	156.2
[M-H]-	215.03969	143.8
[M+NH4]+	234.08079	157.7
[M+K]+	255.01013	151.3
[M+H-H2O]+	199.04423	128.8
[M+HCOO]-	261.04517	154.9
[M+CH3COO]-	275.06082	154.6
[M+Na-2H]-	237.02164	146.2
[M]+	216.04642	140.7
[M]-	216.04752	140.7

Literature stripe

literature stripe

Patent stripe

patents stripe