CID 25190955

4,5-didehydrojasmonate

Structural Information

Molecular Formula
C12H16O3
SMILES
CC/C=C\CC1C(C=CC1=O)CC(=O)O
InChI
InChI=1S/C12H16O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,6-7,9-10H,2,5,8H2,1H3,(H,14,15)/b4-3-
InChIKey
KJWUKJXAYNQYSS-ARJAWSKDSA-N
Compound name
2-[4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

56
Patents

208.10994 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.11722 147.5
[M+Na]+ 231.09916 154.5
[M-H]- 207.10266 149.6
[M+NH4]+ 226.14376 167.7
[M+K]+ 247.07310 151.5
[M+H-H2O]+ 191.10720 142.5
[M+HCOO]- 253.10814 169.1
[M+CH3COO]- 267.12379 184.1
[M+Na-2H]- 229.08461 147.9
[M]+ 208.10939 148.1
[M]- 208.11049 148.1
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