CID 60840

Aptiganel

Structural Information

Molecular Formula
C20H21N3
SMILES
CCC1=CC(=CC=C1)N(C)C(=NC2=CC=CC3=CC=CC=C32)N
InChI
InChI=1S/C20H21N3/c1-3-15-8-6-11-17(14-15)23(2)20(21)22-19-13-7-10-16-9-4-5-12-18(16)19/h4-14H,3H2,1-2H3,(H2,21,22)
InChIKey
BFNCJMURTMZBTE-UHFFFAOYSA-N
Compound name
1-(3-ethylphenyl)-1-methyl-2-naphthalen-1-ylguanidine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

65
References

3314
Patents

303.17355 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.18083 173.3
[M+Na]+ 326.16277 178.6
[M-H]- 302.16627 182.5
[M+NH4]+ 321.20737 189.1
[M+K]+ 342.13671 174.5
[M+H-H2O]+ 286.17081 163.8
[M+HCOO]- 348.17175 198.9
[M+CH3COO]- 362.18740 218.7
[M+Na-2H]- 324.14822 178.6
[M]+ 303.17300 172.5
[M]- 303.17410 172.5
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

No patent data available for this compound.