CID 11777765

131986-96-4

Structural Information

Molecular Formula

C₁₃H₂₁N₃OS

SMILES

CCCCCCOC1=NSN=C1C2=CCCNC2

InChI

InChI=1S/C13H21N3OS/c1-2-3-4-5-9-17-13-12(15-18-16-13)11-7-6-8-14-10-11/h7,14H,2-6,8-10H2,1H3

InChIKey

CSFYOLMLLRWDAE-UHFFFAOYSA-N

Compound name

3-hexoxy-4-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,5-thiadiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 37
Patents: 267.14053 Da
Monoisotopic Mass: 2.8
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]+	268.14781	161.5
[M+Na]+	290.12975	167.6
[M-H]-	266.13325	162.1
[M+NH4]+	285.17435	175.6
[M+K]+	306.10369	163.1
[M+H-H2O]+	250.13779	152.8
[M+HCOO]-	312.13873	174.1
[M+CH3COO]-	326.15438	192.0
[M+Na-2H]-	288.11520	161.1
[M]+	267.13998	162.0
[M]-	267.14108	162.0

Literature stripe

literature stripe

Patent stripe

patents stripe