CID 366818

Nsc635590

Structural Information

Molecular Formula
C13H15N3
SMILES
C1CC2CN3C=NC4=CC=CC(=C43)CN2C1
InChI
InChI=1S/C13H15N3/c1-3-10-7-15-6-2-4-11(15)8-16-9-14-12(5-1)13(10)16/h1,3,5,9,11H,2,4,6-8H2
InChIKey
ZWVKESSCLLBWBE-UHFFFAOYSA-N
Compound name
3,9,11-triazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),10,12,14-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.1266 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.13388 146.9
[M+Na]+ 236.11582 156.1
[M-H]- 212.11932 150.7
[M+NH4]+ 231.16042 167.5
[M+K]+ 252.08976 153.3
[M+H-H2O]+ 196.12386 139.1
[M+HCOO]- 258.12480 164.3
[M+CH3COO]- 272.14045 159.0
[M+Na-2H]- 234.10127 152.1
[M]+ 213.12605 144.7
[M]- 213.12715 144.7
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.