CID 70371

950-81-2

Structural Information

Molecular Formula
C12H12N2O2
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C=O
InChI
InChI=1S/C12H12N2O2/c1-9-11(8-15)12(16)14(13(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
InChIKey
QFYZFYDOEJZMDX-UHFFFAOYSA-N
Compound name
1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

495
Patents

216.08987 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.097146 144.5
[M+Na]+ 239.079088 156.2
[M-H]- 215.082594 149.9
[M+NH4]+ 234.123693 162.9
[M+K]+ 255.053028 152.5
[M+H-H2O]+ 199.087130 137.0
[M+HCOO]- 261.088071 168.6
[M+CH3COO]- 275.103721 188.4
[M+Na-2H]- 237.064536 148.2
[M]+ 216.08932142 147.8
[M]- 216.09041858 147.8
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