CID 136590

Spiro[2.4]hepta-4,6-diene

Structural Information

Molecular Formula
C7H8
SMILES
C1CC12C=CC=C2
InChI
InChI=1S/C7H8/c1-2-4-7(3-1)5-6-7/h1-4H,5-6H2
InChIKey
KPDOKSJMJMDRQA-UHFFFAOYSA-N
Compound name
spiro[2.4]hepta-4,6-diene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

340
Patents

92.0626 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 93.069876 116.2
[M+Na]+ 115.051818 126.8
[M-H]- 91.055324 123.4
[M+NH4]+ 110.096423 138.6
[M+K]+ 131.025758 125.6
[M+H-H2O]+ 75.059860 111.5
[M+HCOO]- 137.060801 141.9
[M+CH3COO]- 151.076451 131.9
[M+Na-2H]- 113.037266 125.8
[M]+ 92.06205142 117.8
[M]- 92.06314858 117.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe