CID 474632

Schembl8338684

Structural Information

Molecular Formula
C16H17N3O
SMILES
CCCC1C2=C(C=CC=N2)C(=O)N(C3=C1N=CC=C3)C
InChI
InChI=1S/C16H17N3O/c1-3-6-11-14-12(7-4-9-17-14)16(20)19(2)13-8-5-10-18-15(11)13/h4-5,7-11H,3,6H2,1-2H3
InChIKey
ICRSFMCWKBBZEB-UHFFFAOYSA-N
Compound name
9-methyl-2-propyl-4,9,15-triazatricyclo[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

267.13718 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.144456 161.8
[M+Na]+ 290.126398 171.2
[M-H]- 266.129904 164.9
[M+NH4]+ 285.171003 176.2
[M+K]+ 306.100338 169.8
[M+H-H2O]+ 250.134440 153.0
[M+HCOO]- 312.135381 178.3
[M+CH3COO]- 326.151031 172.7
[M+Na-2H]- 288.111846 168.2
[M]+ 267.13663142 161.0
[M]- 267.13772858 161.0
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