CID 86726997

5-(oxan-4-yl)-1h-imidazole-2-carbaldehyde

Structural Information

Molecular Formula
C9H12N2O2
SMILES
C1COCCC1C2=CN=C(N2)C=O
InChI
InChI=1S/C9H12N2O2/c12-6-9-10-5-8(11-9)7-1-3-13-4-2-7/h5-7H,1-4H2,(H,10,11)
InChIKey
JSNXHDBCDLRPCW-UHFFFAOYSA-N
Compound name
5-(oxan-4-yl)-1H-imidazole-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

180.08987 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.097146 138.1
[M+Na]+ 203.079088 144.4
[M-H]- 179.082594 140.8
[M+NH4]+ 198.123693 154.7
[M+K]+ 219.053028 142.8
[M+H-H2O]+ 163.087130 130.4
[M+HCOO]- 225.088071 156.1
[M+CH3COO]- 239.103721 175.1
[M+Na-2H]- 201.064536 142.6
[M]+ 180.08932142 134.1
[M]- 180.09041858 134.1
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