CID 135449793

Brn 4493446

Structural Information

Molecular Formula
C12H8ClN5
SMILES
CC1=NN=C2N1N=C(C3=C2NC4=CC=CC=C43)Cl
InChI
InChI=1S/C12H8ClN5/c1-6-15-16-12-10-9(11(13)17-18(6)12)7-4-2-3-5-8(7)14-10/h2-5,14H,1H3
InChIKey
URUXTJNCFFAFET-UHFFFAOYSA-N
Compound name
8-chloro-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

257.0468 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.05408 155.9
[M+Na]+ 280.03602 171.9
[M-H]- 256.03952 156.4
[M+NH4]+ 275.08062 173.6
[M+K]+ 296.00996 164.1
[M+H-H2O]+ 240.04406 147.3
[M+HCOO]- 302.04500 170.2
[M+CH3COO]- 316.06065 168.6
[M+Na-2H]- 278.02147 162.5
[M]+ 257.04625 161.8
[M]- 257.04735 161.8
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.