CID 3010995

2-naphthalenecarboximidamide, 6-[[4-(1,2-dihydroxyethyl)phenyl]ethynyl]-

Structural Information

Molecular Formula
C21H18N2O2
SMILES
C1=CC(=CC=C1C#CC2=CC3=C(C=C2)C=C(C=C3)C(=N)N)C(CO)O
InChI
InChI=1S/C21H18N2O2/c22-21(23)19-10-9-17-11-15(5-8-18(17)12-19)2-1-14-3-6-16(7-4-14)20(25)13-24/h3-12,20,24-25H,13H2,(H3,22,23)
InChIKey
VTGDFDNIKGCJFC-UHFFFAOYSA-N
Compound name
6-[2-[4-(1,2-dihydroxyethyl)phenyl]ethynyl]naphthalene-2-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.13684 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.14412 190.5
[M+Na]+ 353.12606 198.5
[M-H]- 329.12956 192.0
[M+NH4]+ 348.17066 201.0
[M+K]+ 369.10000 189.0
[M+H-H2O]+ 313.13410 176.8
[M+HCOO]- 375.13504 203.3
[M+CH3COO]- 389.15069 197.0
[M+Na-2H]- 351.11151 190.2
[M]+ 330.13629 180.5
[M]- 330.13739 180.5
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

No patent data available for this compound.