CID 43141221

1-(4-bromophenyl)-3-(propan-2-yl)-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula
C13H13BrN2O
SMILES
CC(C)C1=NN(C=C1C=O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C13H13BrN2O/c1-9(2)13-10(8-17)7-16(15-13)12-5-3-11(14)4-6-12/h3-9H,1-2H3
InChIKey
OREXVZJVFPOEKP-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-3-propan-2-ylpyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.02112 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.02840 157.6
[M+Na]+ 315.01034 170.4
[M-H]- 291.01384 165.0
[M+NH4]+ 310.05494 176.5
[M+K]+ 330.98428 158.8
[M+H-H2O]+ 275.01838 156.3
[M+HCOO]- 337.01932 177.7
[M+CH3COO]- 351.03497 199.0
[M+Na-2H]- 312.99579 161.5
[M]+ 292.02057 178.1
[M]- 292.02167 178.1
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.