CID 19795060

Bicyclo[4.2.0]octa-1,3,5-triene-3-carboxylic acid

Structural Information

Molecular Formula
C9H8O2
SMILES
C1CC2=C1C=CC(=C2)C(=O)O
InChI
InChI=1S/C9H8O2/c10-9(11)8-4-2-6-1-3-7(6)5-8/h2,4-5H,1,3H2,(H,10,11)
InChIKey
LOOOVFMUCRDVNN-UHFFFAOYSA-N
Compound name
bicyclo[4.2.0]octa-1(6),2,4-triene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

148.05243 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.059706 125.3
[M+Na]+ 171.041648 132.7
[M-H]- 147.045154 128.9
[M+NH4]+ 166.086253 140.6
[M+K]+ 187.015588 133.7
[M+H-H2O]+ 131.049690 115.5
[M+HCOO]- 193.050631 146.1
[M+CH3COO]- 207.066281 177.1
[M+Na-2H]- 169.027096 132.6
[M]+ 148.05188142 133.8
[M]- 148.05297858 133.8
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