CID 3010993

Chembl550621

Structural Information

Molecular Formula
C20H17N3
SMILES
C1=CC(=CC=C1CN)C#CC2=CC3=C(C=C2)C=C(C=C3)C(=N)N
InChI
InChI=1S/C20H17N3/c21-13-16-5-2-14(3-6-16)1-4-15-7-8-18-12-19(20(22)23)10-9-17(18)11-15/h2-3,5-12H,13,21H2,(H3,22,23)
InChIKey
FBUPWCYVMGAUJC-UHFFFAOYSA-N
Compound name
6-[2-[4-(aminomethyl)phenyl]ethynyl]naphthalene-2-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

299.14224 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.149516 183.4
[M+Na]+ 322.131458 192.3
[M-H]- 298.134964 186.8
[M+NH4]+ 317.176063 196.0
[M+K]+ 338.105398 182.4
[M+H-H2O]+ 282.139500 169.3
[M+HCOO]- 344.140441 200.1
[M+CH3COO]- 358.156091 191.2
[M+Na-2H]- 320.116906 184.8
[M]+ 299.14169142 172.9
[M]- 299.14278858 172.9
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