CID 60682778

1-(3-bromophenyl)-4-ethyl-3,5-dimethyl-1h-pyrazole

Structural Information

Molecular Formula
C13H15BrN2
SMILES
CCC1=C(N(N=C1C)C2=CC(=CC=C2)Br)C
InChI
InChI=1S/C13H15BrN2/c1-4-13-9(2)15-16(10(13)3)12-7-5-6-11(14)8-12/h5-8H,4H2,1-3H3
InChIKey
HXUKSRQUJHQPEF-UHFFFAOYSA-N
Compound name
1-(3-bromophenyl)-4-ethyl-3,5-dimethylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.04187 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.04915 155.4
[M+Na]+ 301.03109 169.2
[M-H]- 277.03459 163.0
[M+NH4]+ 296.07569 175.3
[M+K]+ 317.00503 157.2
[M+H-H2O]+ 261.03913 154.3
[M+HCOO]- 323.04007 176.0
[M+CH3COO]- 337.05572 198.3
[M+Na-2H]- 299.01654 159.7
[M]+ 278.04132 176.1
[M]- 278.04242 176.1
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.