CID 3692

Imetit

Structural Information

Molecular Formula

C₆H₁₀N₄S

SMILES

C1=C(NC=N1)CCSC(=N)N

InChI

InChI=1S/C6H10N4S/c7-6(8)11-2-1-5-3-9-4-10-5/h3-4H,1-2H2,(H3,7,8)(H,9,10)

InChIKey

PEHSVUKQDJULKE-UHFFFAOYSA-N

Compound name

2-(1H-imidazol-5-yl)ethyl carbamimidothioate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 126
References: 884
Patents: 170.06262 Da
Monoisotopic Mass: 0.2
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]+	171.06990	134.5
[M+Na]+	193.05184	141.6
[M-H]-	169.05534	133.9
[M+NH4]+	188.09644	153.0
[M+K]+	209.02578	138.0
[M+H-H2O]+	153.05988	127.3
[M+HCOO]-	215.06082	152.0
[M+CH3COO]-	229.07647	177.4
[M+Na-2H]-	191.03729	136.7
[M]+	170.06207	131.5
[M]-	170.06317	131.5

Literature stripe

literature stripe

Patent stripe

patents stripe