CID 83480629

5h,6h,7h,8h-pyrazolo[3,2-b][1,3]oxazepine-2-carbaldehyde

Structural Information

Molecular Formula
C8H10N2O2
SMILES
C1CCOC2=CC(=NN2C1)C=O
InChI
InChI=1S/C8H10N2O2/c11-6-7-5-8-10(9-7)3-1-2-4-12-8/h5-6H,1-4H2
InChIKey
XJQZZHYLIBSHNH-UHFFFAOYSA-N
Compound name
5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

166.07423 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.08151 128.8
[M+Na]+ 189.06345 135.7
[M-H]- 165.06695 132.3
[M+NH4]+ 184.10805 146.8
[M+K]+ 205.03739 138.3
[M+H-H2O]+ 149.07149 121.7
[M+HCOO]- 211.07243 147.9
[M+CH3COO]- 225.08808 141.7
[M+Na-2H]- 187.04890 135.7
[M]+ 166.07368 126.0
[M]- 166.07478 126.0
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.