CID 15562338

6,7,8,9-tetrahydro-5h-benzo[7]annulene-1-carboxylic acid

Structural Information

Molecular Formula
C12H14O2
SMILES
C1CCC2=C(CC1)C(=CC=C2)C(=O)O
InChI
InChI=1S/C12H14O2/c13-12(14)11-8-4-6-9-5-2-1-3-7-10(9)11/h4,6,8H,1-3,5,7H2,(H,13,14)
InChIKey
OLBPEMPWWWWKHB-UHFFFAOYSA-N
Compound name
6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

190.09938 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.106656 136.5
[M+Na]+ 213.088598 141.0
[M-H]- 189.092104 140.5
[M+NH4]+ 208.133203 155.1
[M+K]+ 229.062538 142.5
[M+H-H2O]+ 173.096640 132.6
[M+HCOO]- 235.097581 154.8
[M+CH3COO]- 249.113231 182.8
[M+Na-2H]- 211.074046 141.9
[M]+ 190.09883142 130.7
[M]- 190.09992858 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