CID 3164313

957483-88-4

Structural Information

Molecular Formula
C9H12N2O2
SMILES
C1CCOC(C1)N2C(=CC=N2)C=O
InChI
InChI=1S/C9H12N2O2/c12-7-8-4-5-10-11(8)9-3-1-2-6-13-9/h4-5,7,9H,1-3,6H2
InChIKey
LJKATJHBJPFKBQ-UHFFFAOYSA-N
Compound name
2-(oxan-2-yl)pyrazole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

180.08987 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.097146 137.3
[M+Na]+ 203.079088 144.1
[M-H]- 179.082594 141.4
[M+NH4]+ 198.123693 154.7
[M+K]+ 219.053028 143.5
[M+H-H2O]+ 163.087130 129.4
[M+HCOO]- 225.088071 156.9
[M+CH3COO]- 239.103721 177.6
[M+Na-2H]- 201.064536 142.3
[M]+ 180.08932142 135.2
[M]- 180.09041858 135.2
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

patents stripe