CID 12140387

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

Structural Information

Molecular Formula
C13H14N2O
SMILES
CC(C)C1=NN(C=C1C=O)C2=CC=CC=C2
InChI
InChI=1S/C13H14N2O/c1-10(2)13-11(9-16)8-15(14-13)12-6-4-3-5-7-12/h3-10H,1-2H3
InChIKey
RZHUGYIFPWKFQB-UHFFFAOYSA-N
Compound name
1-phenyl-3-propan-2-ylpyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

214.11061 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.11789 148.6
[M+Na]+ 237.09983 162.3
[M+NH4]+ 232.14443 156.5
[M+K]+ 253.07377 157.3
[M-H]- 213.10333 151.3
[M+Na-2H]- 235.08528 156.5
[M]+ 214.11006 151.3
[M]- 214.11116 151.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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