CID 14819353

23799-63-5

Structural Information

Molecular Formula

C₁₀H₆BrNS

SMILES

C1=CC2=C(C=C1Br)C=C(S2)CC#N

InChI

InChI=1S/C10H6BrNS/c11-8-1-2-10-7(5-8)6-9(13-10)3-4-12/h1-2,5-6H,3H2

InChIKey

XRVJDLPGGJHWLC-UHFFFAOYSA-N

Compound name

2-(5-bromo-1-benzothiophen-2-yl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 250.94043 Da
Monoisotopic Mass: 3.3
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]+	251.94771	144.5
[M+Na]+	273.92965	162.3
[M-H]-	249.93315	151.4
[M+NH4]+	268.97425	167.3
[M+K]+	289.90359	148.7
[M+H-H2O]+	233.93769	139.2
[M+HCOO]-	295.93863	162.6
[M+CH3COO]-	309.95428	159.7
[M+Na-2H]-	271.91510	150.3
[M]+	250.93988	160.5
[M]-	250.94098	160.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe