CID 15956279

Schembl8709305

Structural Information

Molecular Formula
C18H18N6O
SMILES
CCN1C2=C(C=CC=N2)C(=O)N(C3=C1N=C(C=C3)C4=CN(N=C4)C)C
InChI
InChI=1S/C18H18N6O/c1-4-24-16-13(6-5-9-19-16)18(25)23(3)15-8-7-14(21-17(15)24)12-10-20-22(2)11-12/h5-11H,4H2,1-3H3
InChIKey
YTIYZMHTXLTSLB-UHFFFAOYSA-N
Compound name
2-ethyl-9-methyl-5-(1-methylpyrazol-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

334.1542 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.16148 185.4
[M+Na]+ 357.14342 197.4
[M-H]- 333.14692 188.8
[M+NH4]+ 352.18802 195.0
[M+K]+ 373.11736 193.6
[M+H-H2O]+ 317.15146 172.4
[M+HCOO]- 379.15240 199.1
[M+CH3COO]- 393.16805 194.7
[M+Na-2H]- 355.12887 187.7
[M]+ 334.15365 185.7
[M]- 334.15475 185.7
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