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 151.3
[M+Na]+ 251.11549 162.0
[M-H]- 227.11899 156.4
[M+NH4]+ 246.16009 169.4
[M+K]+ 267.08943 157.9
[M+H-H2O]+ 211.12353 143.5
[M+HCOO]- 273.12447 174.3
[M+CH3COO]- 287.14012 193.0
[M+Na-2H]- 249.10094 154.0
[M]+ 228.12572 154.6
[M]- 228.12682 154.6
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.