CID 83821629

Dtxsid101197916

Structural Information

Molecular Formula
C12H12N2O2
SMILES
CN1C(=C(C=N1)C=O)C2=CC(=CC=C2)OC
InChI
InChI=1S/C12H12N2O2/c1-14-12(10(8-15)7-13-14)9-4-3-5-11(6-9)16-2/h3-8H,1-2H3
InChIKey
VNQWHHKYNHYLNB-UHFFFAOYSA-N
Compound name
5-(3-methoxyphenyl)-1-methylpyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.08987 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.09715 145.6
[M+Na]+ 239.07909 156.1
[M-H]- 215.08259 150.6
[M+NH4]+ 234.12369 163.7
[M+K]+ 255.05303 153.0
[M+H-H2O]+ 199.08713 137.7
[M+HCOO]- 261.08807 169.5
[M+CH3COO]- 275.10372 187.9
[M+Na-2H]- 237.06454 150.1
[M]+ 216.08932 149.2
[M]- 216.09042 149.2
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.