CID 220726

5349-91-7

Structural Information

Molecular Formula
C18H18O2
SMILES
C1CCC2=C(C1)C=CC(=C2)CC3=CC=CC=C3C(=O)O
InChI
InChI=1S/C18H18O2/c19-18(20)17-8-4-3-7-16(17)12-13-9-10-14-5-1-2-6-15(14)11-13/h3-4,7-11H,1-2,5-6,12H2,(H,19,20)
InChIKey
DIQIMRBTAXGZBW-UHFFFAOYSA-N
Compound name
2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

12
Patents

266.13068 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.13796 161.1
[M+Na]+ 289.11990 166.6
[M-H]- 265.12340 166.6
[M+NH4]+ 284.16450 177.5
[M+K]+ 305.09384 161.6
[M+H-H2O]+ 249.12794 153.5
[M+HCOO]- 311.12888 179.1
[M+CH3COO]- 325.14453 171.9
[M+Na-2H]- 287.10535 165.1
[M]+ 266.13013 157.8
[M]- 266.13123 157.8
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.