CID 44123452

Cycloheptadienyl

Structural Information

Molecular Formula
C11H12O5
SMILES
C=C(C(=O)O)O[C@H]1CCC=CC(=C1)C(=O)O
InChI
InChI=1S/C11H12O5/c1-7(10(12)13)16-9-5-3-2-4-8(6-9)11(14)15/h2,4,6,9H,1,3,5H2,(H,12,13)(H,14,15)/t9-/m0/s1
InChIKey
VJFDVDXXJRSPLZ-VIFPVBQESA-N
Compound name
(3S)-3-(1-carboxyethenoxy)cyclohepta-1,6-diene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.06847 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.07575 143.1
[M+Na]+ 247.05769 149.8
[M+NH4]+ 242.10229 147.5
[M+K]+ 263.03163 149.1
[M-H]- 223.06119 141.1
[M+Na-2H]- 245.04314 145.6
[M]+ 224.06792 143.0
[M]- 224.06902 143.0
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.