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]+ 217.097146 145.6
[M+Na]+ 239.079088 156.1
[M-H]- 215.082594 150.6
[M+NH4]+ 234.123693 163.7
[M+K]+ 255.053028 153.0
[M+H-H2O]+ 199.087130 137.7
[M+HCOO]- 261.088071 169.5
[M+CH3COO]- 275.103721 187.9
[M+Na-2H]- 237.064536 150.1
[M]+ 216.08932142 149.2
[M]- 216.09041858 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.