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

2
Patents

228.9197 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.92698 130.4
[M+Na]+ 251.90892 132.9
[M+NH4]+ 246.95352 133.0
[M+K]+ 267.88286 130.6
[M-H]- 227.91242 124.5
[M+Na-2H]- 249.89437 131.3
[M]+ 228.91915 127.6
[M]- 228.92025 127.6
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