CID 197714

Unii-j3kp6487ey

Structural Information

Molecular Formula
C16H20N4O2
SMILES
CCCN1C2=C(N=C(C=C2)OC)N3C(=NC(=C3C1=O)C)CC
InChI
InChI=1S/C16H20N4O2/c1-5-9-19-11-7-8-13(22-4)18-15(11)20-12(6-2)17-10(3)14(20)16(19)21/h7-8H,5-6,9H2,1-4H3
InChIKey
PJRYVTGCPZXGEY-UHFFFAOYSA-N
Compound name
3-ethyl-12-methoxy-5-methyl-8-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

129
Patents

300.15863 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.16591 173.5
[M+Na]+ 323.14785 187.1
[M-H]- 299.15135 175.1
[M+NH4]+ 318.19245 188.4
[M+K]+ 339.12179 181.5
[M+H-H2O]+ 283.15589 164.5
[M+HCOO]- 345.15683 192.4
[M+CH3COO]- 359.17248 208.5
[M+Na-2H]- 321.13330 177.4
[M]+ 300.15808 181.9
[M]- 300.15918 181.9
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