CID 468258

Schembl10917015

Structural Information

Molecular Formula
C13H10N4
SMILES
C1C2=CC=CC=C2N3C=NN=C3C4=CC=CN41
InChI
InChI=1S/C13H10N4/c1-2-5-11-10(4-1)8-16-7-3-6-12(16)13-15-14-9-17(11)13/h1-7,9H,8H2
InChIKey
PCZQKWZBFYNZCZ-UHFFFAOYSA-N
Compound name
2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,7,9,13,15-heptaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

222.09055 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.09783 147.5
[M+Na]+ 245.07977 159.8
[M-H]- 221.08327 151.8
[M+NH4]+ 240.12437 166.4
[M+K]+ 261.05371 156.7
[M+H-H2O]+ 205.08781 138.7
[M+HCOO]- 267.08875 167.6
[M+CH3COO]- 281.10440 160.5
[M+Na-2H]- 243.06522 155.1
[M]+ 222.09000 148.2
[M]- 222.09110 148.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe