CID 453336

133627-22-2

Structural Information

Molecular Formula
C14H14N4O2
SMILES
CCN1C2=C(C=CC=N2)C(=O)NC3=C(C=CN=C31)OC
InChI
InChI=1S/C14H14N4O2/c1-3-18-12-9(5-4-7-15-12)14(19)17-11-10(20-2)6-8-16-13(11)18/h4-8H,3H2,1-2H3,(H,17,19)
InChIKey
NEXOHOYQUTXPTJ-UHFFFAOYSA-N
Compound name
2-ethyl-7-methoxy-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

1
References

0
Patents

270.11166 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.11894 162.3
[M+Na]+ 293.10088 172.1
[M-H]- 269.10438 163.1
[M+NH4]+ 288.14548 174.5
[M+K]+ 309.07482 170.9
[M+H-H2O]+ 253.10892 152.6
[M+HCOO]- 315.10986 176.9
[M+CH3COO]- 329.12551 172.5
[M+Na-2H]- 291.08633 169.3
[M]+ 270.11111 161.0
[M]- 270.11221 161.0
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.