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]+ 251.01784 147.6
[M+Na]+ 272.99978 160.9
[M-H]- 249.00328 153.9
[M+NH4]+ 268.04438 167.6
[M+K]+ 288.97372 148.5
[M+H-H2O]+ 233.00782 146.9
[M+HCOO]- 295.00876 167.5
[M+CH3COO]- 309.02441 162.5
[M+Na-2H]- 270.98523 153.1
[M]+ 250.01001 165.6
[M]- 250.01111 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