CID 63798636

3-(3-bromothiophen-2-yl)-3-oxopropanenitrile

Structural Information

Molecular Formula
C7H4BrNOS
SMILES
C1=CSC(=C1Br)C(=O)CC#N
InChI
InChI=1S/C7H4BrNOS/c8-5-2-4-11-7(5)6(10)1-3-9/h2,4H,1H2
InChIKey
YLRAQJRXLVYENM-UHFFFAOYSA-N
Compound name
3-(3-bromothiophen-2-yl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

228.9197 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.926976 137.6
[M+Na]+ 251.908918 153.0
[M-H]- 227.912424 143.6
[M+NH4]+ 246.953523 159.6
[M+K]+ 267.882858 141.6
[M+H-H2O]+ 211.916960 131.5
[M+HCOO]- 273.917901 154.6
[M+CH3COO]- 287.933551 195.6
[M+Na-2H]- 249.894366 141.1
[M]+ 228.91915142 152.0
[M]- 228.92024858 152.0
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