CID 818876

2-(5-bromothiophen-2-yl)acetonitrile

Structural Information

Molecular Formula
C6H4BrNS
SMILES
C1=C(SC(=C1)Br)CC#N
InChI
InChI=1S/C6H4BrNS/c7-6-2-1-5(9-6)3-4-8/h1-2H,3H2
InChIKey
ZFTILCZVZSZDLI-UHFFFAOYSA-N
Compound name
2-(5-bromothiophen-2-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

200.92477 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.93205 129.3
[M+Na]+ 223.91399 145.4
[M-H]- 199.91749 135.5
[M+NH4]+ 218.95859 152.5
[M+K]+ 239.88793 134.0
[M+H-H2O]+ 183.92203 123.6
[M+HCOO]- 245.92297 147.2
[M+CH3COO]- 259.93862 191.6
[M+Na-2H]- 221.89944 134.4
[M]+ 200.92422 143.4
[M]- 200.92532 143.4
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