CID 3061975

80087-02-1

Structural Information

Molecular Formula

C₁₀H₁₃N₅S₂

SMILES

CN1C(=NN=N1)SCCCSC2=CC=NC=C2

InChI

InChI=1S/C10H13N5S2/c1-15-10(12-13-14-15)17-8-2-7-16-9-3-5-11-6-4-9/h3-6H,2,7-8H2,1H3

InChIKey

OMHHOYKQSMBZOO-UHFFFAOYSA-N

Compound name

4-[3-(1-methyltetrazol-5-yl)sulfanylpropylsulfanyl]pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 267.06125 Da
Monoisotopic Mass: 1.9
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]+	268.06853	153.1
[M+Na]+	290.05047	164.4
[M-H]-	266.05397	153.8
[M+NH4]+	285.09507	166.2
[M+K]+	306.02441	158.6
[M+H-H2O]+	250.05851	144.8
[M+HCOO]-	312.05945	163.2
[M+CH3COO]-	326.07510	164.2
[M+Na-2H]-	288.03592	153.7
[M]+	267.06070	157.5
[M]-	267.06180	157.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe