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]+ 211.98178 127.4
[M+Na]+ 233.96372 141.0
[M-H]- 209.96722 129.2
[M+NH4]+ 229.00832 145.1
[M+K]+ 249.93766 130.2
[M+H-H2O]+ 193.97176 119.5
[M+HCOO]- 255.97270 146.4
[M+CH3COO]- 269.98835 195.2
[M+Na-2H]- 231.94917 136.8
[M]+ 210.97395 139.7
[M]- 210.97505 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.