CID 11040646

Rac-(1r,4r)-bicyclo[2.2.1]hept-5-en-2-one

Structural Information

Molecular Formula
C7H8O
SMILES
C1[C@H]2CC(=O)[C@@H]1C=C2
InChI
InChI=1S/C7H8O/c8-7-4-5-1-2-6(7)3-5/h1-2,5-6H,3-4H2/t5-,6+/m0/s1
InChIKey
HUQXEIFQYCVOPD-NTSWFWBYSA-N
Compound name
(1S,4S)-bicyclo[2.2.1]hept-5-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

108.05752 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 109.06480 120.2
[M+Na]+ 131.04674 129.3
[M-H]- 107.05024 123.6
[M+NH4]+ 126.09134 148.4
[M+K]+ 147.02068 127.8
[M+H-H2O]+ 91.054780 116.6
[M+HCOO]- 153.05572 144.1
[M+CH3COO]- 167.07137 167.5
[M+Na-2H]- 129.03219 126.0
[M]+ 108.05697 119.8
[M]- 108.05807 119.8
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