CID 53440518

1,4-dioxaspiro[4.4]nonane-7-carbonitrile

Structural Information

Molecular Formula
C8H11NO2
SMILES
C1CC2(CC1C#N)OCCO2
InChI
InChI=1S/C8H11NO2/c9-6-7-1-2-8(5-7)10-3-4-11-8/h7H,1-5H2
InChIKey
AIGSEZMXORSNKO-UHFFFAOYSA-N
Compound name
1,4-dioxaspiro[4.4]nonane-8-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

153.07898 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.08626 127.5
[M+Na]+ 176.06820 137.5
[M-H]- 152.07170 133.0
[M+NH4]+ 171.11280 149.1
[M+K]+ 192.04214 135.3
[M+H-H2O]+ 136.07624 116.6
[M+HCOO]- 198.07718 145.0
[M+CH3COO]- 212.09283 140.6
[M+Na-2H]- 174.05365 133.7
[M]+ 153.07843 120.9
[M]- 153.07953 120.9
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