CID 71514785

Sedanonic anhydride

Structural Information

Molecular Formula
C12H16O2
SMILES
CCC/C=C/1\C2=C(CCCC2)C(=O)O1
InChI
InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h8H,2-7H2,1H3/b11-8+
InChIKey
YHOZXUUDDDOBKS-DHZHZOJOSA-N
Compound name
(3E)-3-butylidene-4,5,6,7-tetrahydro-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

192.11504 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.122316 142.5
[M+Na]+ 215.104258 149.5
[M-H]- 191.107764 147.1
[M+NH4]+ 210.148863 163.9
[M+K]+ 231.078198 147.5
[M+H-H2O]+ 175.112300 137.6
[M+HCOO]- 237.113241 162.3
[M+CH3COO]- 251.128891 182.8
[M+Na-2H]- 213.089706 146.5
[M]+ 192.11449142 141.5
[M]- 192.11558858 141.5
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

No patent data available for this compound.