CID 90468

24327-08-0

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

C1C[C@H]2C=C[C@@H]1[C@H]3[C@@H]2C(=O)OC3=O

InChI

InChI=1S/C10H10O3/c11-9-7-5-1-2-6(4-3-5)8(7)10(12)13-9/h1-2,5-8H,3-4H2/t5-,6+,7-,8+

InChIKey

YIHKILSPWGDWPR-KVFPUHGPSA-N

Compound name

(1R,2S,6R,7S)-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1513
Patents: 178.06299 Da
Monoisotopic Mass: 1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	179.07027	129.5
[M+Na]+	201.05221	140.3
[M+NH4]+	196.09681	140.4
[M+K]+	217.02615	136.3
[M-H]-	177.05571	129.8
[M+Na-2H]-	199.03766	127.5
[M]+	178.06244	131.0
[M]-	178.06354	131.0

Literature stripe

literature stripe

Patent stripe

patents stripe