CID 12251054

Schembl16119110

Structural Information

Molecular Formula
C7H8O
SMILES
C1C=C[C@H]2[C@@H]1[C@H]2C=O
InChI
InChI=1S/C7H8O/c8-4-7-5-2-1-3-6(5)7/h1-2,4-7H,3H2/t5-,6+,7-/m0/s1
InChIKey
DVZTVIVLAFIUFZ-XVMARJQXSA-N
Compound name
(1S,5R,6R)-bicyclo[3.1.0]hex-2-ene-6-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

108.05752 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 109.064796 119.6
[M+Na]+ 131.046738 131.0
[M-H]- 107.050244 125.5
[M+NH4]+ 126.091343 140.7
[M+K]+ 147.020678 128.3
[M+H-H2O]+ 91.054780 114.9
[M+HCOO]- 153.055721 144.2
[M+CH3COO]- 167.071371 172.0
[M+Na-2H]- 129.032186 127.0
[M]+ 108.05697142 122.9
[M]- 108.05806858 122.9
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