CID 7062179

1,3-dimethyl-5-phenoxy-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula
C12H12N2O2
SMILES
CC1=NN(C(=C1C=O)OC2=CC=CC=C2)C
InChI
InChI=1S/C12H12N2O2/c1-9-11(8-15)12(14(2)13-9)16-10-6-4-3-5-7-10/h3-8H,1-2H3
InChIKey
WCLPDOWYSKMISR-UHFFFAOYSA-N
Compound name
1,3-dimethyl-5-phenoxypyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

13
Patents

216.08987 Da
Monoisotopic Mass

2.0
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

literature stripe

Patent stripe

patents stripe