CID 83863035

4h,5h,6h,7h,8h-cyclohepta[d][1,2]oxazole-3-carbaldehyde

Structural Information

Molecular Formula
C9H11NO2
SMILES
C1CCC2=C(CC1)ON=C2C=O
InChI
InChI=1S/C9H11NO2/c11-6-8-7-4-2-1-3-5-9(7)12-10-8/h6H,1-5H2
InChIKey
PNZIQRJQJVZGQN-UHFFFAOYSA-N
Compound name
5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

165.07898 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.08626 129.0
[M+Na]+ 188.06820 135.4
[M-H]- 164.07170 133.8
[M+NH4]+ 183.11280 148.4
[M+K]+ 204.04214 137.8
[M+H-H2O]+ 148.07624 123.5
[M+HCOO]- 210.07718 149.1
[M+CH3COO]- 224.09283 142.3
[M+Na-2H]- 186.05365 135.7
[M]+ 165.07843 126.1
[M]- 165.07953 126.1
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

No patent data available for this compound.