CID 445319

S-isopropyl-isothiourea

Structural Information

Molecular Formula

C₄H₁₀N₂S

SMILES

CC(C)SC(=N)N

InChI

InChI=1S/C4H10N2S/c1-3(2)7-4(5)6/h3H,1-2H3,(H3,5,6)

InChIKey

XSSNABKEYXKKMK-UHFFFAOYSA-N

Compound name

propan-2-yl carbamimidothioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 568
Patents: 118.05647 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]+	119.063746	124.1
[M+Na]+	141.045688	130.2
[M-H]-	117.049194	124.3
[M+NH4]+	136.090293	146.2
[M+K]+	157.019628	129.1
[M+H-H2O]+	101.053730	118.9
[M+HCOO]-	163.054671	142.2
[M+CH3COO]-	177.070321	174.0
[M+Na-2H]-	139.031136	125.6
[M]+	118.05592142	121.8
[M]-	118.05701858	121.8

Literature stripe

literature stripe

Patent stripe

patents stripe