CID 470619

Chembl308907

Structural Information

Molecular Formula
C14H13N3
SMILES
CCN1C2=C(C=CC=N2)C=CC3=C1N=CC=C3
InChI
InChI=1S/C14H13N3/c1-2-17-13-11(5-3-9-15-13)7-8-12-6-4-10-16-14(12)17/h3-10H,2H2,1H3
InChIKey
VUBCRLXMOBPPHX-UHFFFAOYSA-N
Compound name
2-ethyl-2,4,15-triazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

223.11095 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.11823 148.8
[M+Na]+ 246.10017 158.3
[M-H]- 222.10367 151.8
[M+NH4]+ 241.14477 164.6
[M+K]+ 262.07411 156.8
[M+H-H2O]+ 206.10821 140.4
[M+HCOO]- 268.10915 167.1
[M+CH3COO]- 282.12480 160.6
[M+Na-2H]- 244.08562 158.8
[M]+ 223.11040 147.4
[M]- 223.11150 147.4
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