CID 11481590

3-tert-butyl-1-phenyl-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula
C14H16N2O
SMILES
CC(C)(C)C1=NN(C=C1C=O)C2=CC=CC=C2
InChI
InChI=1S/C14H16N2O/c1-14(2,3)13-11(10-17)9-16(15-13)12-7-5-4-6-8-12/h4-10H,1-3H3
InChIKey
JYZCRVHXVAPFRV-UHFFFAOYSA-N
Compound name
3-tert-butyl-1-phenylpyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.12627 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.13355 152.9
[M+Na]+ 251.11549 162.2
[M-H]- 227.11899 157.6
[M+NH4]+ 246.16009 170.5
[M+K]+ 267.08943 158.6
[M+H-H2O]+ 211.12353 145.2
[M+HCOO]- 273.12447 174.3
[M+CH3COO]- 287.14012 190.4
[M+Na-2H]- 249.10094 157.7
[M]+ 228.12572 154.8
[M]- 228.12682 154.8
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

No patent data available for this compound.