CID 19620690

925224-08-4

Structural Information

Molecular Formula
C5H4BrN3
SMILES
C1=C(C=NN1CC#N)Br
InChI
InChI=1S/C5H4BrN3/c6-5-3-8-9(4-5)2-1-7/h3-4H,2H2
InChIKey
MIKIWDXOQIASTM-UHFFFAOYSA-N
Compound name
2-(4-bromopyrazol-1-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

184.95886 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.96614 122.5
[M+Na]+ 207.94808 137.1
[M-H]- 183.95158 124.7
[M+NH4]+ 202.99268 142.7
[M+K]+ 223.92202 126.9
[M+H-H2O]+ 167.95612 114.6
[M+HCOO]- 229.95706 142.7
[M+CH3COO]- 243.97271 190.3
[M+Na-2H]- 205.93353 130.7
[M]+ 184.95831 134.8
[M]- 184.95941 134.8
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