CID 15956281

Schembl8550413

Structural Information

Molecular Formula
C18H18N6O
SMILES
CCCN1C2=C(C=CC=N2)C(=O)N(C3=C1N=C(C=C3)C4=CNN=C4)C
InChI
InChI=1S/C18H18N6O/c1-3-9-24-16-13(5-4-8-19-16)18(25)23(2)15-7-6-14(22-17(15)24)12-10-20-21-11-12/h4-8,10-11H,3,9H2,1-2H3,(H,20,21)
InChIKey
DEKHPAJCRJSRGK-UHFFFAOYSA-N
Compound name
9-methyl-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

2
Patents

334.1542 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.16148 185.0
[M+Na]+ 357.14342 195.7
[M-H]- 333.14692 186.8
[M+NH4]+ 352.18802 193.6
[M+K]+ 373.11736 191.2
[M+H-H2O]+ 317.15146 172.0
[M+HCOO]- 379.15240 197.4
[M+CH3COO]- 393.16805 193.3
[M+Na-2H]- 355.12887 187.7
[M]+ 334.15365 183.2
[M]- 334.15475 183.2
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