CID 43324295

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

Structural Information

Molecular Formula
C15H18N2O
SMILES
CC(C)(C)C1=NN(C=C1C=O)CC2=CC=CC=C2
InChI
InChI=1S/C15H18N2O/c1-15(2,3)14-13(11-18)10-17(16-14)9-12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3
InChIKey
MRWUYDPRAUBXJQ-UHFFFAOYSA-N
Compound name
1-benzyl-3-tert-butylpyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.1419 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.14918 157.5
[M+Na]+ 265.13112 166.4
[M-H]- 241.13462 162.0
[M+NH4]+ 260.17572 174.6
[M+K]+ 281.10506 162.5
[M+H-H2O]+ 225.13916 149.7
[M+HCOO]- 287.14010 178.6
[M+CH3COO]- 301.15575 193.4
[M+Na-2H]- 263.11657 161.8
[M]+ 242.14135 159.7
[M]- 242.14245 159.7
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.