CID 43381502

3-tert-butyl-1-(2-chlorophenyl)-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula
C14H15ClN2O
SMILES
CC(C)(C)C1=NN(C=C1C=O)C2=CC=CC=C2Cl
InChI
InChI=1S/C14H15ClN2O/c1-14(2,3)13-10(9-18)8-17(16-13)12-7-5-4-6-11(12)15/h4-9H,1-3H3
InChIKey
POXLEZJZBOEOGA-UHFFFAOYSA-N
Compound name
3-tert-butyl-1-(2-chlorophenyl)pyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.08728 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.09456 160.1
[M+Na]+ 285.07650 170.9
[M-H]- 261.08000 164.8
[M+NH4]+ 280.12110 177.4
[M+K]+ 301.05044 165.5
[M+H-H2O]+ 245.08454 152.7
[M+HCOO]- 307.08548 176.6
[M+CH3COO]- 321.10113 195.3
[M+Na-2H]- 283.06195 163.5
[M]+ 262.08673 164.1
[M]- 262.08783 164.1
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.