CID 139431924

4-{2-oxa-6-azaspiro[3.3]heptan-6-yl}benzaldehyde

Structural Information

Molecular Formula
C12H13NO2
SMILES
C1C2(CN1C3=CC=C(C=C3)C=O)COC2
InChI
InChI=1S/C12H13NO2/c14-5-10-1-3-11(4-2-10)13-6-12(7-13)8-15-9-12/h1-5H,6-9H2
InChIKey
BUYAEEDNKXHJSB-UHFFFAOYSA-N
Compound name
4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

203.09464 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.101916 128.8
[M+Na]+ 226.083858 134.5
[M-H]- 202.087364 136.3
[M+NH4]+ 221.128463 134.5
[M+K]+ 242.057798 139.0
[M+H-H2O]+ 186.091900 113.9
[M+HCOO]- 248.092841 146.6
[M+CH3COO]- 262.108491 195.8
[M+Na-2H]- 224.069306 136.8
[M]+ 203.09409142 145.1
[M]- 203.09518858 145.1
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