CID 3044495

57421-31-5

Structural Information

Molecular Formula
C14H18O2
SMILES
CC(C1CCCCC2=CC=CC=C12)C(=O)O
InChI
InChI=1S/C14H18O2/c1-10(14(15)16)12-8-4-2-6-11-7-3-5-9-13(11)12/h3,5,7,9-10,12H,2,4,6,8H2,1H3,(H,15,16)
InChIKey
YYJVMDNZCFWWIV-UHFFFAOYSA-N
Compound name
2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.13068 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.13796 146.0
[M+Na]+ 241.11990 155.2
[M+NH4]+ 236.16450 153.7
[M+K]+ 257.09384 151.1
[M-H]- 217.12340 147.5
[M+Na-2H]- 239.10535 150.7
[M]+ 218.13013 147.6
[M]- 218.13123 147.6
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.