CID 800231

5-(4-methoxybenzyl)-1,3,4-thiadiazol-2-amine

Structural Information

Molecular Formula

C₁₀H₁₁N₃OS

SMILES

COC1=CC=C(C=C1)CC2=NN=C(S2)N

InChI

InChI=1S/C10H11N3OS/c1-14-8-4-2-7(3-5-8)6-9-12-13-10(11)15-9/h2-5H,6H2,1H3,(H2,11,13)

InChIKey

GYXJNPCMLREPTE-UHFFFAOYSA-N

Compound name

5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 4
Patents: 221.06229 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]+	222.06957	146.6
[M+Na]+	244.05151	159.0
[M+NH4]+	239.09611	155.0
[M+K]+	260.02545	152.5
[M-H]-	220.05501	150.0
[M+Na-2H]-	242.03696	153.9
[M]+	221.06174	149.7
[M]-	221.06284	149.7

Literature stripe

literature stripe

Patent stripe

patents stripe