CID 776333

3-(3,4-dimethoxyphenyl)-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula
C12H12N2O3
SMILES
COC1=C(C=C(C=C1)C2=C(C=NN2)C=O)OC
InChI
InChI=1S/C12H12N2O3/c1-16-10-4-3-8(5-11(10)17-2)12-9(7-15)6-13-14-12/h3-7H,1-2H3,(H,13,14)
InChIKey
MVOHBLRFSWSWBD-UHFFFAOYSA-N
Compound name
5-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

5
Patents

232.0848 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.092076 149.2
[M+Na]+ 255.074018 159.0
[M-H]- 231.077524 152.8
[M+NH4]+ 250.118623 165.8
[M+K]+ 271.047958 155.7
[M+H-H2O]+ 215.082060 141.4
[M+HCOO]- 277.083001 171.8
[M+CH3COO]- 291.098651 187.5
[M+Na-2H]- 253.059466 153.2
[M]+ 232.08425142 152.3
[M]- 232.08534858 152.3
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

patents stripe