CID 160710

Cnidilide

Structural Information

Molecular Formula
C12H18O2
SMILES
CCCC[C@H]1[C@H]2CCC=C[C@H]2C(=O)O1
InChI
InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,9-11H,2-4,6,8H2,1H3/t9-,10+,11-/m0/s1
InChIKey
UXDIXFDKSPCUIX-AXFHLTTASA-N
Compound name
(3S,3aS,7aR)-3-butyl-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

359
Patents

194.13068 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.13796 143.7
[M+Na]+ 217.11990 150.3
[M-H]- 193.12340 148.1
[M+NH4]+ 212.16450 164.9
[M+K]+ 233.09384 148.9
[M+H-H2O]+ 177.12794 138.6
[M+HCOO]- 239.12888 163.2
[M+CH3COO]- 253.14453 184.3
[M+Na-2H]- 215.10535 147.6
[M]+ 194.13013 143.4
[M]- 194.13123 143.4
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