CID 572879

4-(2-bromoethyl)-3,5-dimethyl-1h-pyrazole

Structural Information

Molecular Formula
C7H11BrN2
SMILES
CC1=C(C(=NN1)C)CCBr
InChI
InChI=1S/C7H11BrN2/c1-5-7(3-4-8)6(2)10-9-5/h3-4H2,1-2H3,(H,9,10)
InChIKey
HGGLMDBNLJUEKA-UHFFFAOYSA-N
Compound name
4-(2-bromoethyl)-3,5-dimethyl-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

465
Patents

202.01056 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.01784 136.4
[M+Na]+ 224.99978 149.5
[M-H]- 201.00328 139.4
[M+NH4]+ 220.04438 158.3
[M+K]+ 240.97372 138.2
[M+H-H2O]+ 185.00782 136.2
[M+HCOO]- 247.00876 156.1
[M+CH3COO]- 261.02441 181.1
[M+Na-2H]- 222.98523 142.5
[M]+ 202.01001 154.8
[M]- 202.01111 154.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe