CID 3591154

2,2-dimethyl-3-(6-methoxy-2-naphthyl)-4-hexyn-3-ol

Structural Information

Molecular Formula
C19H22O2
SMILES
CC#CC(C1=CC2=C(C=C1)C=C(C=C2)OC)(C(C)(C)C)O
InChI
InChI=1S/C19H22O2/c1-6-11-19(20,18(2,3)4)16-9-7-15-13-17(21-5)10-8-14(15)12-16/h7-10,12-13,20H,1-5H3
InChIKey
VJWHWSRWEJBESU-UHFFFAOYSA-N
Compound name
3-(6-methoxynaphthalen-2-yl)-2,2-dimethylhex-4-yn-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

282.162 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.16928 177.2
[M+Na]+ 305.15122 187.0
[M-H]- 281.15472 178.7
[M+NH4]+ 300.19582 192.1
[M+K]+ 321.12516 180.4
[M+H-H2O]+ 265.15926 165.7
[M+HCOO]- 327.16020 188.8
[M+CH3COO]- 341.17585 206.6
[M+Na-2H]- 303.13667 181.0
[M]+ 282.16145 173.5
[M]- 282.16255 173.5
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

patents stripe