CID 85294

16111-14-1

Structural Information

Molecular Formula

C₄H₁₀N₂OS

SMILES

C(CO)CSC(=N)N

InChI

InChI=1S/C4H10N2OS/c5-4(6)8-3-1-2-7/h7H,1-3H2,(H3,5,6)

InChIKey

KLWXNJOZYMKOGZ-UHFFFAOYSA-N

Compound name

3-hydroxypropyl carbamimidothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 134.05139 Da
Monoisotopic Mass: -0.2
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]+	135.05867	126.7
[M+Na]+	157.04061	132.6
[M-H]-	133.04411	125.2
[M+NH4]+	152.08521	147.3
[M+K]+	173.01455	130.3
[M+H-H2O]+	117.04865	121.4
[M+HCOO]-	179.04959	144.6
[M+CH3COO]-	193.06524	172.6
[M+Na-2H]-	155.02606	129.0
[M]+	134.05084	124.6
[M]-	134.05194	124.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe