CID 176408

Sch 58261

Structural Information

Molecular Formula
C18H15N7O
SMILES
C1=CC=C(C=C1)CCN2C3=C(C=N2)C4=NC(=NN4C(=N3)N)C5=CC=CO5
InChI
InChI=1S/C18H15N7O/c19-18-22-16-13(11-20-24(16)9-8-12-5-2-1-3-6-12)17-21-15(23-25(17)18)14-7-4-10-26-14/h1-7,10-11H,8-9H2,(H2,19,22)
InChIKey
UTLPKQYUXOEJIL-UHFFFAOYSA-N
Compound name
4-(furan-2-yl)-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

333
References

1630
Patents

345.13382 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.14110 175.8
[M+Na]+ 368.12304 188.7
[M-H]- 344.12654 183.0
[M+NH4]+ 363.16764 186.6
[M+K]+ 384.09698 183.0
[M+H-H2O]+ 328.13108 165.5
[M+HCOO]- 390.13202 196.3
[M+CH3COO]- 404.14767 187.2
[M+Na-2H]- 366.10849 178.5
[M]+ 345.13327 181.7
[M]- 345.13437 181.7
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