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

literature stripe

Patent stripe

patents stripe