CID 3595059

5-bromothiophene-2-carbonitrile

Structural Information

Molecular Formula
C5H2BrNS
SMILES
C1=C(SC(=C1)Br)C#N
InChI
InChI=1S/C5H2BrNS/c6-5-2-1-4(3-7)8-5/h1-2H
InChIKey
YVVHCBNJWHPMCQ-UHFFFAOYSA-N
Compound name
5-bromothiophene-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

530
Patents

186.90913 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.916406 125.4
[M+Na]+ 209.898348 141.8
[M-H]- 185.901854 131.7
[M+NH4]+ 204.942953 149.0
[M+K]+ 225.872288 130.7
[M+H-H2O]+ 169.906390 119.9
[M+HCOO]- 231.907331 143.6
[M+CH3COO]- 245.922981 189.1
[M+Na-2H]- 207.883796 130.9
[M]+ 186.90858142 139.2
[M]- 186.90967858 139.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe