CID 15956278

Schembl8706528

Structural Information

Molecular Formula
C19H20N6O
SMILES
CCN1C=C(C=N1)C2=NC3=C(C=C2)N(C(=O)C4=C(N3CC)N=CC=C4)C
InChI
InChI=1S/C19H20N6O/c1-4-24-12-13(11-21-24)15-8-9-16-18(22-15)25(5-2)17-14(7-6-10-20-17)19(26)23(16)3/h6-12H,4-5H2,1-3H3
InChIKey
VLRGEMPEAKHUCC-UHFFFAOYSA-N
Compound name
2-ethyl-5-(1-ethylpyrazol-4-yl)-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

0
References

3
Patents

348.16986 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.17714 189.6
[M+Na]+ 371.15908 201.1
[M-H]- 347.16258 192.8
[M+NH4]+ 366.20368 198.6
[M+K]+ 387.13302 197.1
[M+H-H2O]+ 331.16712 176.4
[M+HCOO]- 393.16806 202.9
[M+CH3COO]- 407.18371 198.4
[M+Na-2H]- 369.14453 191.3
[M]+ 348.16931 190.1
[M]- 348.17041 190.1
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