CID 453313

133627-00-6

Structural Information

Molecular Formula
C14H14N4O
SMILES
CC(C)N1C2=C(C=CC=N2)C(=O)NC3=C1N=CC=C3
InChI
InChI=1S/C14H14N4O/c1-9(2)18-12-10(5-3-7-15-12)14(19)17-11-6-4-8-16-13(11)18/h3-9H,1-2H3,(H,17,19)
InChIKey
PFZNCVYPORLFOB-UHFFFAOYSA-N
Compound name
2-propan-2-yl-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

1
References

3
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 157.9
[M+Na]+ 277.10598 166.8
[M-H]- 253.10948 158.5
[M+NH4]+ 272.15058 170.5
[M+K]+ 293.07992 165.3
[M+H-H2O]+ 237.11402 148.4
[M+HCOO]- 299.11496 171.5
[M+CH3COO]- 313.13061 167.9
[M+Na-2H]- 275.09143 164.7
[M]+ 254.11621 154.4
[M]- 254.11731 154.4
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.