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

15
Patents

236.92477 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.932046 140.6
[M+Na]+ 259.913988 158.7
[M-H]- 235.917494 147.6
[M+NH4]+ 254.958593 163.7
[M+K]+ 275.887928 145.3
[M+H-H2O]+ 219.922030 135.4
[M+HCOO]- 281.922971 158.9
[M+CH3COO]- 295.938621 156.1
[M+Na-2H]- 257.899436 146.8
[M]+ 236.92422142 156.2
[M]- 236.92531858 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