CID 380605

Nsc666280

Structural Information

Molecular Formula
C21H24N4
SMILES
CCCCCCN1CCC2=C1N3C4=CC=CC=C4N=C3C(=C2C)C#N
InChI
InChI=1S/C21H24N4/c1-3-4-5-8-12-24-13-11-16-15(2)17(14-22)20-23-18-9-6-7-10-19(18)25(20)21(16)24/h6-7,9-10H,3-5,8,11-13H2,1-2H3
InChIKey
JZIPWWRAFZJKNC-UHFFFAOYSA-N
Compound name
3-hexyl-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

0
References

0
Patents

332.2001 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.20738 182.1
[M+Na]+ 355.18932 194.7
[M-H]- 331.19282 183.0
[M+NH4]+ 350.23392 197.1
[M+K]+ 371.16326 183.9
[M+H-H2O]+ 315.19736 166.4
[M+HCOO]- 377.19830 196.0
[M+CH3COO]- 391.21395 190.9
[M+Na-2H]- 353.17477 182.4
[M]+ 332.19955 181.2
[M]- 332.20065 181.2
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.