CID 3010994

Schembl7334508

Structural Information

Molecular Formula
C20H16N2O
SMILES
C1=CC(=CC=C1CO)C#CC2=CC3=C(C=C2)C=C(C=C3)C(=N)N
InChI
InChI=1S/C20H16N2O/c21-20(22)19-10-9-17-11-15(7-8-18(17)12-19)4-1-14-2-5-16(13-23)6-3-14/h2-3,5-12,23H,13H2,(H3,21,22)
InChIKey
GRAIPOKJJKHALK-UHFFFAOYSA-N
Compound name
6-[2-[4-(hydroxymethyl)phenyl]ethynyl]naphthalene-2-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

300.12625 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.13353 182.1
[M+Na]+ 323.11547 191.5
[M-H]- 299.11897 185.0
[M+NH4]+ 318.16007 194.6
[M+K]+ 339.08941 181.4
[M+H-H2O]+ 283.12351 168.4
[M+HCOO]- 345.12445 197.4
[M+CH3COO]- 359.14010 190.0
[M+Na-2H]- 321.10092 183.8
[M]+ 300.12570 172.7
[M]- 300.12680 172.7
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.