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]+ 225.075746 140.4
[M+Na]+ 247.057688 143.9
[M-H]- 223.061194 142.4
[M+NH4]+ 242.102293 155.6
[M+K]+ 263.031628 148.0
[M+H-H2O]+ 207.065730 135.8
[M+HCOO]- 269.066671 158.1
[M+CH3COO]- 283.082321 185.8
[M+Na-2H]- 245.043136 141.6
[M]+ 224.06792142 136.5
[M]- 224.06901858 136.5
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.