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 144.9
[M+Na]+ 241.11990 148.3
[M-H]- 217.12340 148.6
[M+NH4]+ 236.16450 162.4
[M+K]+ 257.09384 150.0
[M+H-H2O]+ 201.12794 140.8
[M+HCOO]- 263.12888 161.6
[M+CH3COO]- 277.14453 189.3
[M+Na-2H]- 239.10535 148.2
[M]+ 218.13013 139.2
[M]- 218.13123 139.2
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.