CID 302038

4137-59-1

Structural Information

Molecular Formula
C11H8N6
SMILES
CN1C2=CC=CC=C2C3=NN4C=NN=C4N=C31
InChI
InChI=1S/C11H8N6/c1-16-8-5-3-2-4-7(8)9-10(16)13-11-14-12-6-17(11)15-9/h2-6H,1H3
InChIKey
SPQLKZCQNLPYMW-UHFFFAOYSA-N
Compound name
8-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.08104 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.08832 149.1
[M+Na]+ 247.07026 164.5
[M-H]- 223.07376 149.8
[M+NH4]+ 242.11486 166.3
[M+K]+ 263.04420 158.7
[M+H-H2O]+ 207.07830 139.5
[M+HCOO]- 269.07924 168.6
[M+CH3COO]- 283.09489 162.3
[M+Na-2H]- 245.05571 157.7
[M]+ 224.08049 154.7
[M]- 224.08159 154.7
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.