CID 85975548

704890-84-6

Structural Information

Molecular Formula

C₁₂H₅BrN₂S₂

SMILES

C1=C(SC(=C1)C2=CC=C(S2)Br)C=C(C#N)C#N

InChI

InChI=1S/C12H5BrN2S2/c13-12-4-3-11(17-12)10-2-1-9(16-10)5-8(6-14)7-15/h1-5H

InChIKey

GZLRCTASJSGPHL-UHFFFAOYSA-N

Compound name

2-[[5-(5-bromothiophen-2-yl)thiophen-2-yl]methylidene]propanedinitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 319.90775 Da
Monoisotopic Mass: 4.1
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]+	320.91503	157.2
[M+Na]+	342.89697	160.2
[M+NH4]+	337.94157	157.4
[M+K]+	358.87091	154.8
[M-H]-	318.90047	149.4
[M+Na-2H]-	340.88242	156.7
[M]+	319.90720	154.2
[M]-	319.90830	154.2

Literature stripe

literature stripe

Patent stripe

patents stripe