CID 453344

133627-30-2

Structural Information

Molecular Formula
C14H14N4O
SMILES
CCN1C2=C(C=CC=N2)NC(=O)C3=C(C=CN=C31)C
InChI
InChI=1S/C14H14N4O/c1-3-18-12-10(5-4-7-15-12)17-14(19)11-9(2)6-8-16-13(11)18/h4-8H,3H2,1-2H3,(H,17,19)
InChIKey
YRRUDLPBDDJXGV-UHFFFAOYSA-N
Compound name
2-ethyl-12-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
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 159.4
[M+Na]+ 277.10598 169.5
[M-H]- 253.10948 160.2
[M+NH4]+ 272.15058 172.3
[M+K]+ 293.07992 167.5
[M+H-H2O]+ 237.11402 149.9
[M+HCOO]- 299.11496 173.9
[M+CH3COO]- 313.13061 169.8
[M+Na-2H]- 275.09143 166.3
[M]+ 254.11621 156.8
[M]- 254.11731 156.8
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.