CID 33785270

5-(benzyloxy)-1,3-dimethyl-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula
C13H14N2O2
SMILES
CC1=NN(C(=C1C=O)OCC2=CC=CC=C2)C
InChI
InChI=1S/C13H14N2O2/c1-10-12(8-16)13(15(2)14-10)17-9-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3
InChIKey
BHLPTJOOSXVWMX-UHFFFAOYSA-N
Compound name
1,3-dimethyl-5-phenylmethoxypyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.10553 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.11281 150.3
[M+Na]+ 253.09475 160.3
[M-H]- 229.09825 155.1
[M+NH4]+ 248.13935 167.8
[M+K]+ 269.06869 157.0
[M+H-H2O]+ 213.10279 142.1
[M+HCOO]- 275.10373 173.8
[M+CH3COO]- 289.11938 190.9
[M+Na-2H]- 251.08020 154.2
[M]+ 230.10498 154.1
[M]- 230.10608 154.1
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.

Patent stripe

No patent data available for this compound.