CID 17999222

850349-24-5

Structural Information

Molecular Formula
C9H8BrN3
SMILES
C1=CC(=CN=C1)CN2C=C(C=N2)Br
InChI
InChI=1S/C9H8BrN3/c10-9-5-12-13(7-9)6-8-2-1-3-11-4-8/h1-5,7H,6H2
InChIKey
ROCSBEALVUBRBM-UHFFFAOYSA-N
Compound name
3-[(4-bromopyrazol-1-yl)methyl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

236.99016 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.99744 140.6
[M+Na]+ 259.97938 153.5
[M-H]- 235.98288 146.5
[M+NH4]+ 255.02398 160.0
[M+K]+ 275.95332 142.5
[M+H-H2O]+ 219.98742 139.0
[M+HCOO]- 281.98836 161.4
[M+CH3COO]- 296.00401 155.8
[M+Na-2H]- 257.96483 149.2
[M]+ 236.98961 159.5
[M]- 236.99071 159.5
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