CID 119091721

55810-82-7

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 140.6
[M+Na]+ 259.91399 158.7
[M-H]- 235.91749 147.6
[M+NH4]+ 254.95859 163.7
[M+K]+ 275.88793 145.3
[M+H-H2O]+ 219.92203 135.4
[M+HCOO]- 281.92297 158.9
[M+CH3COO]- 295.93862 156.1
[M+Na-2H]- 257.89944 146.8
[M]+ 236.92422 156.2
[M]- 236.92532 156.2
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