CID 380604

Nsc666279

Structural Information

Molecular Formula
C22H18N4
SMILES
CC1=CC=C(C=C1)N2CCC3=C2N4C5=CC=CC=C5N=C4C(=C3C)C#N
InChI
InChI=1S/C22H18N4/c1-14-7-9-16(10-8-14)25-12-11-17-15(2)18(13-23)21-24-19-5-3-4-6-20(19)26(21)22(17)25/h3-10H,11-12H2,1-2H3
InChIKey
GTIRMXNUAWBMSE-UHFFFAOYSA-N
Compound name
7-methyl-3-(4-methylphenyl)-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

0
References

0
Patents

338.15314 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.16042 185.8
[M+Na]+ 361.14236 200.1
[M-H]- 337.14586 189.6
[M+NH4]+ 356.18696 200.0
[M+K]+ 377.11630 187.5
[M+H-H2O]+ 321.15040 169.3
[M+HCOO]- 383.15134 200.1
[M+CH3COO]- 397.16699 194.8
[M+Na-2H]- 359.12781 186.1
[M]+ 338.15259 183.0
[M]- 338.15369 183.0
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.