CID 135493782

Brn 4479580

Structural Information

Molecular Formula
C12H9N5
SMILES
CC1=NN=C2N1N=CC3=C2NC4=CC=CC=C43
InChI
InChI=1S/C12H9N5/c1-7-15-16-12-11-9(6-13-17(7)12)8-4-2-3-5-10(8)14-11/h2-6,14H,1H3
InChIKey
BNQSAOCNWKGPLC-UHFFFAOYSA-N
Compound name
5-methyl-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

223.0858 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.09308 148.4
[M+Na]+ 246.07502 163.1
[M-H]- 222.07852 149.1
[M+NH4]+ 241.11962 166.5
[M+K]+ 262.04896 156.5
[M+H-H2O]+ 206.08306 139.8
[M+HCOO]- 268.08400 167.7
[M+CH3COO]- 282.09965 161.4
[M+Na-2H]- 244.06047 156.6
[M]+ 223.08525 152.3
[M]- 223.08635 152.3
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.