CID 3003791

Metallibure

Structural Information

Molecular Formula

C₇H₁₄N₄S₂

SMILES

CC(C=C)NC(=S)NNC(=S)NC

InChI

InChI=1S/C7H14N4S2/c1-4-5(2)9-7(13)11-10-6(12)8-3/h4-5H,1H2,2-3H3,(H2,8,10,12)(H2,9,11,13)

InChIKey

CGFFKDRVHZIQHL-UHFFFAOYSA-N

Compound name

1-but-3-en-2-yl-3-(methylcarbamothioylamino)thiourea

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 74
References: 1495
Patents: 218.066 Da
Monoisotopic Mass: 1.0
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]+	219.073276	147.6
[M+Na]+	241.055218	150.8
[M-H]-	217.058724	146.8
[M+NH4]+	236.099823	164.8
[M+K]+	257.029158	146.2
[M+H-H2O]+	201.063260	140.1
[M+HCOO]-	263.064201	159.9
[M+CH3COO]-	277.079851	195.0
[M+Na-2H]-	239.040666	146.8
[M]+	218.06545142	143.9
[M]-	218.06654858	143.9

Literature stripe

literature stripe

Patent stripe

patents stripe