CID 9579546

21009-72-3

Structural Information

Molecular Formula

C₅H₁₁N₃S

SMILES

CC(C)/C=N/NC(=S)N

InChI

InChI=1S/C5H11N3S/c1-4(2)3-7-8-5(6)9/h3-4H,1-2H3,(H3,6,8,9)/b7-3+

InChIKey

ISGCVMPYARLSFM-XVNBXDOJSA-N

Compound name

[(E)-2-methylpropylideneamino]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 145.06737 Da
Monoisotopic Mass: 0.6
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]+	146.07465	131.1
[M+Na]+	168.05659	136.7
[M-H]-	144.06009	132.4
[M+NH4]+	163.10119	152.3
[M+K]+	184.03053	135.5
[M+H-H2O]+	128.06463	124.9
[M+HCOO]-	190.06557	151.5
[M+CH3COO]-	204.08122	183.0
[M+Na-2H]-	166.04204	133.0
[M]+	145.06682	129.4
[M]-	145.06792	129.4

Literature stripe

literature stripe

Patent stripe

patents stripe