CID 3058033

Brn 4497705

Structural Information

Molecular Formula
C13H11N5
SMILES
CC1=NN=C2N1N=CC3=C2N(C4=CC=CC=C43)C
InChI
InChI=1S/C13H11N5/c1-8-15-16-13-12-10(7-14-18(8)13)9-5-3-4-6-11(9)17(12)2/h3-7H,1-2H3
InChIKey
RYARWDWHGLZRDH-UHFFFAOYSA-N
Compound name
5,16-dimethyl-3,4,6,7,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.10144 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.10872 154.2
[M+Na]+ 260.09066 169.6
[M-H]- 236.09416 156.3
[M+NH4]+ 255.13526 172.7
[M+K]+ 276.06460 163.5
[M+H-H2O]+ 220.09870 145.3
[M+HCOO]- 282.09964 174.4
[M+CH3COO]- 296.11529 167.6
[M+Na-2H]- 258.07611 161.2
[M]+ 237.10089 160.4
[M]- 237.10199 160.4
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.