CID 3003934

67773-70-0

Structural Information

Molecular Formula
C16H12N8
SMILES
C/C/1=C/N/C(=C(\N=C/C(=C\N/C(=C(\N=C1)/C#N)/C#N)/C)/C#N)/C#N
InChI
InChI=1S/C16H12N8/c1-11-7-21-13(3-17)15(5-19)23-9-12(2)10-24-16(6-20)14(4-18)22-8-11/h7-10,21,24H,1-2H3/b11-7-,12-10-,15-13-,16-14-,22-8?,23-9?
InChIKey
UIWRCYHTJZFBSH-NKAXJVTNSA-N
Compound name
(2Z,6Z,9Z,13Z)-6,13-dimethyl-1,4,8,11-tetrazacyclotetradeca-2,4,6,9,11,13-hexaene-2,3,9,10-tetracarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.1185 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.12578 164.3
[M+Na]+ 339.10772 168.0
[M-H]- 315.11122 164.5
[M+NH4]+ 334.15232 164.9
[M+K]+ 355.08166 166.5
[M+H-H2O]+ 299.11576 155.0
[M+HCOO]- 361.11670 163.6
[M+CH3COO]- 375.13235 163.5
[M+Na-2H]- 337.09317 160.9
[M]+ 316.11795 157.4
[M]- 316.11905 157.4
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.