CID 15956280

Schembl8706553

Structural Information

Molecular Formula
C17H16N6O
SMILES
CCCN1C2=C(C=CC=N2)C(=O)NC3=C1N=C(C=C3)C4=CNN=C4
InChI
InChI=1S/C17H16N6O/c1-2-8-23-15-12(4-3-7-18-15)17(24)22-14-6-5-13(21-16(14)23)11-9-19-20-10-11/h3-7,9-10H,2,8H2,1H3,(H,19,20)(H,22,24)
InChIKey
FKWYWIFWFPIONT-UHFFFAOYSA-N
Compound name
2-propyl-5-(1H-pyrazol-4-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

0
References

3
Patents

320.13855 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.14583 180.1
[M+Na]+ 343.12777 190.0
[M-H]- 319.13127 180.6
[M+NH4]+ 338.17237 188.4
[M+K]+ 359.10171 185.1
[M+H-H2O]+ 303.13581 167.4
[M+HCOO]- 365.13675 191.5
[M+CH3COO]- 379.15240 188.0
[M+Na-2H]- 341.11322 183.8
[M]+ 320.13800 176.1
[M]- 320.13910 176.1
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

patents stripe