CID 11069026

105598-27-4

Structural Information

Molecular Formula
C18N12
SMILES
C(#N)C1=C(N=C2C(=N1)C3=NC(=C(N=C3C4=NC(=C(N=C24)C#N)C#N)C#N)C#N)C#N
InChI
InChI=1S/C18N12/c19-1-7-8(2-20)26-14-13(25-7)15-17(29-10(4-22)9(3-21)27-15)18-16(14)28-11(5-23)12(6-24)30-18
InChIKey
DKHNGUNXLDCATP-UHFFFAOYSA-N
Compound name
3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11,16,17-hexacarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

34386
Patents

384.0369 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.04418 128.1
[M+Na]+ 407.02612 129.0
[M-H]- 383.02962 128.8
[M+NH4]+ 402.07072 128.3
[M+K]+ 423.00006 128.2
[M+H-H2O]+ 367.03416 126.4
[M+HCOO]- 429.03510 127.6
[M+CH3COO]- 443.05075 127.7
[M+Na-2H]- 405.01157 127.1
[M]+ 384.03635 127.0
[M]- 384.03745 127.0
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