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

19
Patents

180.08987 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.09715 137.3
[M+Na]+ 203.07909 144.1
[M-H]- 179.08259 141.4
[M+NH4]+ 198.12369 154.7
[M+K]+ 219.05303 143.5
[M+H-H2O]+ 163.08713 129.4
[M+HCOO]- 225.08807 156.9
[M+CH3COO]- 239.10372 177.6
[M+Na-2H]- 201.06454 142.3
[M]+ 180.08932 135.2
[M]- 180.09042 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