CID 22032292

4-bromo-3-(3,4-dimethylphenyl)-1h-pyrazole

Structural Information

Molecular Formula
C11H11BrN2
SMILES
CC1=C(C=C(C=C1)C2=C(C=NN2)Br)C
InChI
InChI=1S/C11H11BrN2/c1-7-3-4-9(5-8(7)2)11-10(12)6-13-14-11/h3-6H,1-2H3,(H,13,14)
InChIKey
JLFDEEFLXIXBIZ-UHFFFAOYSA-N
Compound name
4-bromo-5-(3,4-dimethylphenyl)-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

250.01056 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.017836 147.6
[M+Na]+ 272.999778 160.9
[M-H]- 249.003284 153.9
[M+NH4]+ 268.044383 167.6
[M+K]+ 288.973718 148.5
[M+H-H2O]+ 233.007820 146.9
[M+HCOO]- 295.008761 167.5
[M+CH3COO]- 309.024411 162.5
[M+Na-2H]- 270.985226 153.1
[M]+ 250.01001142 165.6
[M]- 250.01110858 165.6
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