CID 12348173

(thiophen-3-yl)thiourea

Structural Information

Molecular Formula

C₅H₆N₂S₂

SMILES

C1=CSC=C1NC(=S)N

InChI

InChI=1S/C5H6N2S2/c6-5(8)7-4-1-2-9-3-4/h1-3H,(H3,6,7,8)

InChIKey

QUUCKKYYXIGURD-UHFFFAOYSA-N

Compound name

thiophen-3-ylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 157.99724 Da
Monoisotopic Mass: 0.3
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]+	159.00452	128.9
[M+Na]+	180.98646	137.0
[M-H]-	156.98996	132.2
[M+NH4]+	176.03106	151.2
[M+K]+	196.96040	133.0
[M+H-H2O]+	140.99450	123.2
[M+HCOO]-	202.99544	144.4
[M+CH3COO]-	217.01109	176.5
[M+Na-2H]-	178.97191	129.8
[M]+	157.99669	127.3
[M]-	157.99779	127.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe