CID 2113371

3,5-dimethyl-1-[(4-methylphenyl)methyl]-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula
C14H16N2O
SMILES
CC1=CC=C(C=C1)CN2C(=C(C(=N2)C)C=O)C
InChI
InChI=1S/C14H16N2O/c1-10-4-6-13(7-5-10)8-16-12(3)14(9-17)11(2)15-16/h4-7,9H,8H2,1-3H3
InChIKey
PTUOOQBSBFPMCT-UHFFFAOYSA-N
Compound name
3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.12627 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.13355 153.1
[M+Na]+ 251.11549 167.7
[M+NH4]+ 246.16009 161.0
[M+K]+ 267.08943 162.0
[M-H]- 227.11899 156.1
[M+Na-2H]- 249.10094 160.5
[M]+ 228.12572 156.1
[M]- 228.12682 156.1
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.

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No patent data available for this compound.