CID 133080871

3-(5-bromopyrimidin-2-yl)propanenitrile

Structural Information

Molecular Formula
C7H6BrN3
SMILES
C1=C(C=NC(=N1)CCC#N)Br
InChI
InChI=1S/C7H6BrN3/c8-6-4-10-7(11-5-6)2-1-3-9/h4-5H,1-2H2
InChIKey
RYKLXPNNROPJHH-UHFFFAOYSA-N
Compound name
3-(5-bromopyrimidin-2-yl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.9745 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.981776 127.4
[M+Na]+ 233.963718 141.0
[M-H]- 209.967224 129.2
[M+NH4]+ 229.008323 145.1
[M+K]+ 249.937658 130.2
[M+H-H2O]+ 193.971760 119.5
[M+HCOO]- 255.972701 146.4
[M+CH3COO]- 269.988351 195.2
[M+Na-2H]- 231.949166 136.8
[M]+ 210.97395142 139.7
[M]- 210.97504858 139.7
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

No patent data available for this compound.