CID 453331

133627-17-5

Structural Information

Molecular Formula
C14H14N4O
SMILES
CCN1C2=C(C=CC=N2)C(=O)NC3=C(C=CN=C31)C
InChI
InChI=1S/C14H14N4O/c1-3-18-12-10(5-4-7-15-12)14(19)17-11-9(2)6-8-16-13(11)18/h4-8H,3H2,1-2H3,(H,17,19)
InChIKey
HDVZWQWXAQRFKJ-UHFFFAOYSA-N
Compound name
2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

17
Patents

254.11676 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.12404 158.1
[M+Na]+ 277.10598 171.2
[M+NH4]+ 272.15058 164.6
[M+K]+ 293.07992 165.5
[M-H]- 253.10948 158.7
[M+Na-2H]- 275.09143 163.2
[M]+ 254.11621 160.1
[M]- 254.11731 160.1
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