CID 114248

3,3'-trisulfanediyldipropanenitrile

Structural Information

Molecular Formula

C₆H₈N₂S₃

SMILES

C(CSSSCCC#N)C#N

InChI

InChI=1S/C6H8N2S3/c7-3-1-5-9-11-10-6-2-4-8/h1-2,5-6H2

InChIKey

QHYZLSAALVIFME-UHFFFAOYSA-N

Compound name

3-(2-cyanoethyltrisulfanyl)propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 203.98495 Da
Monoisotopic Mass: 0.7
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]+	204.99223	157.2
[M+Na]+	226.97417	166.9
[M-H]-	202.97767	161.6
[M+NH4]+	222.01877	171.0
[M+K]+	242.94811	165.8
[M+H-H2O]+	186.98221	143.9
[M+HCOO]-	248.98315	158.6
[M+CH3COO]-	262.99880	215.9
[M+Na-2H]-	224.95962	156.4
[M]+	203.98440	152.5
[M]-	203.98550	152.5

Literature stripe

literature stripe

Patent stripe

patents stripe