CID 15956283

Schembl8703807

Structural Information

Molecular Formula
C19H18N6O2
SMILES
CCN1C2=C(C=CC=N2)C(=O)N(C3=C1N=C(C=C3)C4=CN(N=C4)C(=O)C)C
InChI
InChI=1S/C19H18N6O2/c1-4-24-17-14(6-5-9-20-17)19(27)23(3)16-8-7-15(22-18(16)24)13-10-21-25(11-13)12(2)26/h5-11H,4H2,1-3H3
InChIKey
QQDJWPHQEQXFKZ-UHFFFAOYSA-N
Compound name
5-(1-acetylpyrazol-4-yl)-2-ethyl-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

362.1491 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.15638 190.8
[M+Na]+ 385.13832 202.1
[M-H]- 361.14182 194.4
[M+NH4]+ 380.18292 199.1
[M+K]+ 401.11226 199.0
[M+H-H2O]+ 345.14636 178.0
[M+HCOO]- 407.14730 203.7
[M+CH3COO]- 421.16295 199.5
[M+Na-2H]- 383.12377 191.9
[M]+ 362.14855 191.5
[M]- 362.14965 191.5
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