CID 199043

3652-25-3

Structural Information

Molecular Formula

C₁₀H₁₀N₄S

SMILES

C=CCSC1=NNC(=N1)C2=CC=NC=C2

InChI

InChI=1S/C10H10N4S/c1-2-7-15-10-12-9(13-14-10)8-3-5-11-6-4-8/h2-6H,1,7H2,(H,12,13,14)

InChIKey

FKKPQIICTJVDHP-UHFFFAOYSA-N

Compound name

4-(3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 218.06262 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]+	219.06990	146.2
[M+Na]+	241.05184	156.5
[M-H]-	217.05534	146.9
[M+NH4]+	236.09644	161.2
[M+K]+	257.02578	150.8
[M+H-H2O]+	201.05988	137.8
[M+HCOO]-	263.06082	161.3
[M+CH3COO]-	277.07647	157.9
[M+Na-2H]-	239.03729	148.9
[M]+	218.06207	146.9
[M]-	218.06317	146.9

Literature stripe

literature stripe

Patent stripe

patents stripe