CID 380606

Nsc666281

Structural Information

Molecular Formula
C22H18N4O
SMILES
CC1=C(C2=NC3=CC=CC=C3N2C4=C1CCN4C5=CC(=CC=C5)OC)C#N
InChI
InChI=1S/C22H18N4O/c1-14-17-10-11-25(15-6-5-7-16(12-15)27-2)22(17)26-20-9-4-3-8-19(20)24-21(26)18(14)13-23/h3-9,12H,10-11H2,1-2H3
InChIKey
UCOZRAYLUQUWFK-UHFFFAOYSA-N
Compound name
3-(3-methoxyphenyl)-7-methyl-1,3,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),7,9,11,13,15-hexaene-8-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

354.14807 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.15535 187.9
[M+Na]+ 377.13729 201.9
[M-H]- 353.14079 191.8
[M+NH4]+ 372.18189 201.5
[M+K]+ 393.11123 190.1
[M+H-H2O]+ 337.14533 171.4
[M+HCOO]- 399.14627 202.4
[M+CH3COO]- 413.16192 196.8
[M+Na-2H]- 375.12274 188.4
[M]+ 354.14752 186.4
[M]- 354.14862 186.4
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.