CID 68935937

4-bromo-1,3-dimethyl-5-phenyl-1h-pyrazole

Structural Information

Molecular Formula
C11H11BrN2
SMILES
CC1=NN(C(=C1Br)C2=CC=CC=C2)C
InChI
InChI=1S/C11H11BrN2/c1-8-10(12)11(14(2)13-8)9-6-4-3-5-7-9/h3-7H,1-2H3
InChIKey
NWSJUXQHDCJHIF-UHFFFAOYSA-N
Compound name
4-bromo-1,3-dimethyl-5-phenylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

250.01056 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.01784 146.5
[M+Na]+ 272.99978 160.4
[M-H]- 249.00328 154.2
[M+NH4]+ 268.04438 167.3
[M+K]+ 288.97372 148.9
[M+H-H2O]+ 233.00782 145.7
[M+HCOO]- 295.00876 167.9
[M+CH3COO]- 309.02441 162.2
[M+Na-2H]- 270.98523 152.6
[M]+ 250.01001 166.3
[M]- 250.01111 166.3
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