CID 413775

3-amino-2-methyl-3-oxopropyl imidothiocarbamate

Structural Information

Molecular Formula

C₅H₁₁N₃OS

SMILES

CC(CSC(=N)N)C(=O)N

InChI

InChI=1S/C5H11N3OS/c1-3(4(6)9)2-10-5(7)8/h3H,2H2,1H3,(H2,6,9)(H3,7,8)

InChIKey

TVLCSRRBARSVKF-UHFFFAOYSA-N

Compound name

(3-amino-2-methyl-3-oxopropyl) carbamimidothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 161.06229 Da
Monoisotopic Mass: -0.4
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]+	162.06957	135.1
[M+Na]+	184.05151	139.7
[M-H]-	160.05501	134.2
[M+NH4]+	179.09611	154.3
[M+K]+	200.02545	138.1
[M+H-H2O]+	144.05955	128.8
[M+HCOO]-	206.06049	152.5
[M+CH3COO]-	220.07614	183.6
[M+Na-2H]-	182.03696	134.3
[M]+	161.06174	131.3
[M]-	161.06284	131.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe