CID 460373

Chembl298243

Structural Information

Molecular Formula
C14H14N4O
SMILES
CCN1C2=C(N=CC=C2)N(C(=O)C3=C1N=CC=C3)C
InChI
InChI=1S/C14H14N4O/c1-3-18-11-7-5-9-16-13(11)17(2)14(19)10-6-4-8-15-12(10)18/h4-9H,3H2,1-2H3
InChIKey
RUXYPOYUXWFXNP-UHFFFAOYSA-N
Compound name
2-ethyl-10-methyl-2,4,10,12-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

254.11676 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.12404 158.5
[M+Na]+ 277.10598 169.0
[M-H]- 253.10948 160.6
[M+NH4]+ 272.15058 172.1
[M+K]+ 293.07992 167.7
[M+H-H2O]+ 237.11402 148.7
[M+HCOO]- 299.11496 174.4
[M+CH3COO]- 313.13061 169.5
[M+Na-2H]- 275.09143 165.9
[M]+ 254.11621 157.6
[M]- 254.11731 157.6
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.