CID 59171104

105640-02-6

Structural Information

Molecular Formula
C12H14O2
SMILES
C1CC(CC2=CC=CC=C2C1)C(=O)O
InChI
InChI=1S/C12H14O2/c13-12(14)11-7-3-6-9-4-1-2-5-10(9)8-11/h1-2,4-5,11H,3,6-8H2,(H,13,14)
InChIKey
BEXYWONCDUOLRZ-UHFFFAOYSA-N
Compound name
6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

190.09938 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.10666 136.5
[M+Na]+ 213.08860 141.0
[M-H]- 189.09210 140.5
[M+NH4]+ 208.13320 155.1
[M+K]+ 229.06254 142.5
[M+H-H2O]+ 173.09664 132.6
[M+HCOO]- 235.09758 154.8
[M+CH3COO]- 249.11323 182.8
[M+Na-2H]- 211.07405 141.9
[M]+ 190.09883 130.7
[M]- 190.09993 130.7
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

patents stripe