CID 117180

25379-26-4

Structural Information

Molecular Formula
C18H20O3
SMILES
C1CC(OC1)CC(CC2=CC=CC3=CC=CC=C32)C(=O)O
InChI
InChI=1S/C18H20O3/c19-18(20)15(12-16-8-4-10-21-16)11-14-7-3-6-13-5-1-2-9-17(13)14/h1-3,5-7,9,15-16H,4,8,10-12H2,(H,19,20)
InChIKey
VEJYFDMNWGFBCT-UHFFFAOYSA-N
Compound name
2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

7
Patents

284.14124 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.14852 167.3
[M+Na]+ 307.13046 171.4
[M-H]- 283.13396 173.2
[M+NH4]+ 302.17506 183.1
[M+K]+ 323.10440 168.6
[M+H-H2O]+ 267.13850 160.3
[M+HCOO]- 329.13944 184.3
[M+CH3COO]- 343.15509 197.9
[M+Na-2H]- 305.11591 168.8
[M]+ 284.14069 165.8
[M]- 284.14179 165.8
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