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

11
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

literature stripe

Patent stripe

patents stripe