CID 81751

Refchem:1080538

Structural Information

Molecular Formula

C₅H₆N₂S₂

SMILES

C(CSC#N)CSC#N

InChI

InChI=1S/C5H6N2S2/c6-4-8-2-1-3-9-5-7/h1-3H2

InChIKey

REUWYUITIHLJNM-UHFFFAOYSA-N

Compound name

3-thiocyanatopropyl thiocyanate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 157.99724 Da
Monoisotopic Mass: 2.0
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]+	159.004516	147.4
[M+Na]+	180.986458	157.4
[M-H]-	156.989964	151.7
[M+NH4]+	176.031063	162.4
[M+K]+	196.960398	156.9
[M+H-H2O]+	140.994500	133.9
[M+HCOO]-	202.995441	153.2
[M+CH3COO]-	217.011091	210.5
[M+Na-2H]-	178.971906	147.9
[M]+	157.99669142	142.7
[M]-	157.99778858	142.7

Literature stripe

literature stripe

Patent stripe

patents stripe