CID 3001098

149485-73-4

Structural Information

Molecular Formula

C₁₁H₁₄N₄S₂

SMILES

CN1C=CC=C1CCNC(=S)NC2=NC=CS2

InChI

InChI=1S/C11H14N4S2/c1-15-7-2-3-9(15)4-5-12-10(16)14-11-13-6-8-17-11/h2-3,6-8H,4-5H2,1H3,(H2,12,13,14,16)

InChIKey

QWAJHAQEJKTIBY-UHFFFAOYSA-N

Compound name

1-[2-(1-methylpyrrol-2-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 266.06598 Da
Monoisotopic Mass: 1.6
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]+	267.07326	156.7
[M+Na]+	289.05520	166.5
[M-H]-	265.05870	162.1
[M+NH4]+	284.09980	175.1
[M+K]+	305.02914	161.4
[M+H-H2O]+	249.06324	149.6
[M+HCOO]-	311.06418	173.2
[M+CH3COO]-	325.07983	169.0
[M+Na-2H]-	287.04065	156.5
[M]+	266.06543	160.0
[M]-	266.06653	160.0

Literature stripe

literature stripe

Patent stripe

patents stripe