CID 23006136

3-(4-bromo-1h-pyrazol-1-yl)propanenitrile

Structural Information

Molecular Formula
C6H6BrN3
SMILES
C1=C(C=NN1CCC#N)Br
InChI
InChI=1S/C6H6BrN3/c7-6-4-9-10(5-6)3-1-2-8/h4-5H,1,3H2
InChIKey
HXHGHKZQUZNBOG-UHFFFAOYSA-N
Compound name
3-(4-bromopyrazol-1-yl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

198.9745 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.98178 126.5
[M+Na]+ 221.96372 140.7
[M-H]- 197.96722 128.5
[M+NH4]+ 217.00832 146.2
[M+K]+ 237.93766 130.3
[M+H-H2O]+ 181.97176 118.4
[M+HCOO]- 243.97270 146.4
[M+CH3COO]- 257.98835 192.8
[M+Na-2H]- 219.94917 134.2
[M]+ 198.97395 139.0
[M]- 198.97505 139.0
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