CID 453307

132312-85-7

Structural Information

Molecular Formula
C14H14N4O
SMILES
CCN1C2=C(C=CC=N2)C(=O)N(C3=C1N=CC=C3)C
InChI
InChI=1S/C14H14N4O/c1-3-18-12-10(6-4-8-15-12)14(19)17(2)11-7-5-9-16-13(11)18/h4-9H,3H2,1-2H3
InChIKey
SVFKQHLOBRUZGV-UHFFFAOYSA-N
Compound name
2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

23
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

literature stripe

Patent stripe

patents stripe