CID 20040877

1107606-68-7

Structural Information

Molecular Formula

C₆H₉F₅N₂S

SMILES

C(CC(C(F)(F)F)(F)F)CSC(=N)N

InChI

InChI=1S/C6H9F5N2S/c7-5(8,6(9,10)11)2-1-3-14-4(12)13/h1-3H2,(H3,12,13)

InChIKey

RNQIVWKJXQMLNQ-UHFFFAOYSA-N

Compound name

4,4,5,5,5-pentafluoropentyl carbamimidothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 236.04066 Da
Monoisotopic Mass: 2.7
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]+	237.04794	142.5
[M+Na]+	259.02988	148.7
[M-H]-	235.03338	135.5
[M+NH4]+	254.07448	159.4
[M+K]+	275.00382	145.4
[M+H-H2O]+	219.03792	132.9
[M+HCOO]-	281.03886	152.7
[M+CH3COO]-	295.05451	193.3
[M+Na-2H]-	257.01533	143.1
[M]+	236.04011	134.1
[M]-	236.04121	134.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe