CID 199498

Heptyl thiouronium bromide

Structural Information

Molecular Formula

C₈H₁₈N₂S

SMILES

CCCCCCCSC(=N)N

InChI

InChI=1S/C8H18N2S/c1-2-3-4-5-6-7-11-8(9)10/h2-7H2,1H3,(H3,9,10)

InChIKey

HCNAJTACWLAWAR-UHFFFAOYSA-N

Compound name

heptyl carbamimidothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 174.11906 Da
Monoisotopic Mass: 3.0
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]+	175.12634	140.8
[M+Na]+	197.10828	145.5
[M-H]-	173.11178	140.1
[M+NH4]+	192.15288	160.7
[M+K]+	213.08222	142.8
[M+H-H2O]+	157.11632	134.7
[M+HCOO]-	219.11726	158.7
[M+CH3COO]-	233.13291	185.3
[M+Na-2H]-	195.09373	141.6
[M]+	174.11851	140.6
[M]-	174.11961	140.6

Literature stripe

literature stripe

Patent stripe

patents stripe