CID 131217519

4-bromo-5-(chloromethyl)-1,3-dimethyl-1h-pyrazole

Structural Information

Molecular Formula
C6H8BrClN2
SMILES
CC1=NN(C(=C1Br)CCl)C
InChI
InChI=1S/C6H8BrClN2/c1-4-6(7)5(3-8)10(2)9-4/h3H2,1-2H3
InChIKey
FKUBMQFNYHKKFS-UHFFFAOYSA-N
Compound name
4-bromo-5-(chloromethyl)-1,3-dimethylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.95593 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.96321 135.4
[M+Na]+ 244.94515 151.1
[M-H]- 220.94865 140.0
[M+NH4]+ 239.98975 158.3
[M+K]+ 260.91909 138.9
[M+H-H2O]+ 204.95319 135.8
[M+HCOO]- 266.95413 152.3
[M+CH3COO]- 280.96978 185.5
[M+Na-2H]- 242.93060 141.6
[M]+ 221.95538 157.1
[M]- 221.95648 157.1
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.