CID 31430

Isothiuronium

Structural Information

Molecular Formula

C₁₂H₂₄N₂S

SMILES

C=CCCCCCCCCCSC(=N)N

InChI

InChI=1S/C12H24N2S/c1-2-3-4-5-6-7-8-9-10-11-15-12(13)14/h2H,1,3-11H2,(H3,13,14)

InChIKey

OEXJBTRYLHGHNY-UHFFFAOYSA-N

Compound name

undec-10-enyl carbamimidothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 338
References: 827
Patents: 228.16602 Da
Monoisotopic Mass: 4.7
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]+	229.17330	156.9
[M+Na]+	251.15524	160.2
[M-H]-	227.15874	155.5
[M+NH4]+	246.19984	174.6
[M+K]+	267.12918	155.9
[M+H-H2O]+	211.16328	150.2
[M+HCOO]-	273.16422	173.8
[M+CH3COO]-	287.17987	196.5
[M+Na-2H]-	249.14069	155.8
[M]+	228.16547	157.6
[M]-	228.16657	157.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe