CID 19576908

1-(4-bromo-1h-pyrazol-1-yl)propan-2-one

Structural Information

Molecular Formula
C6H7BrN2O
SMILES
CC(=O)CN1C=C(C=N1)Br
InChI
InChI=1S/C6H7BrN2O/c1-5(10)3-9-4-6(7)2-8-9/h2,4H,3H2,1H3
InChIKey
OMJZQGSHLIJGAR-UHFFFAOYSA-N
Compound name
1-(4-bromopyrazol-1-yl)propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

201.97418 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.98146 133.0
[M+Na]+ 224.96340 145.9
[M-H]- 200.96690 137.2
[M+NH4]+ 220.00800 155.1
[M+K]+ 240.93734 136.1
[M+H-H2O]+ 184.97144 132.5
[M+HCOO]- 246.97238 153.8
[M+CH3COO]- 260.98803 181.5
[M+Na-2H]- 222.94885 139.7
[M]+ 201.97363 152.6
[M]- 201.97473 152.6
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