CID 19592

Nafenopin

Structural Information

Molecular Formula
C20H22O3
SMILES
CC(C)(C(=O)O)OC1=CC=C(C=C1)C2CCCC3=CC=CC=C23
InChI
InChI=1S/C20H22O3/c1-20(2,19(21)22)23-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18H,5,7,9H2,1-2H3,(H,21,22)
InChIKey
XJGBDJOMWKAZJS-UHFFFAOYSA-N
Compound name
2-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

264
References

698
Patents

310.1569 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.16418 173.4
[M+Na]+ 333.14612 178.2
[M-H]- 309.14962 178.8
[M+NH4]+ 328.19072 187.9
[M+K]+ 349.12006 174.1
[M+H-H2O]+ 293.15416 165.8
[M+HCOO]- 355.15510 189.2
[M+CH3COO]- 369.17075 204.8
[M+Na-2H]- 331.13157 177.3
[M]+ 310.15635 171.8
[M]- 310.15745 171.8
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