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 137.6
[M+Na]+ 251.90892 153.0
[M-H]- 227.91242 143.6
[M+NH4]+ 246.95352 159.6
[M+K]+ 267.88286 141.6
[M+H-H2O]+ 211.91696 131.5
[M+HCOO]- 273.91790 154.6
[M+CH3COO]- 287.93355 195.6
[M+Na-2H]- 249.89437 141.1
[M]+ 228.91915 152.0
[M]- 228.92025 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