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

literature stripe

Patent stripe

patents stripe