CID 119091721

3-bromobenzo[b]thiophene-2-carbonitrile

Structural Information

Molecular Formula
C9H4BrNS
SMILES
C1=CC=C2C(=C1)C(=C(S2)C#N)Br
InChI
InChI=1S/C9H4BrNS/c10-9-6-3-1-2-4-7(6)12-8(9)5-11/h1-4H
InChIKey
WAIYAUSEFDBRMT-UHFFFAOYSA-N
Compound name
3-bromo-1-benzothiophene-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

236.92477 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.93205 131.4
[M+Na]+ 259.91399 136.7
[M+NH4]+ 254.95859 135.5
[M+K]+ 275.88793 132.5
[M-H]- 235.91749 127.1
[M+Na-2H]- 257.89944 134.2
[M]+ 236.92422 129.7
[M]- 236.92532 129.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe