CID 363940

121819-09-8

Structural Information

Molecular Formula
C16H17N3O
SMILES
CN1CC2C3=CC=CN3C4=CC=CC=C4CN2C(=O)C1
InChI
InChI=1S/C16H17N3O/c1-17-10-15-14-7-4-8-18(14)13-6-3-2-5-12(13)9-19(15)16(20)11-17/h2-8,15H,9-11H2,1H3
InChIKey
ICHXNRGFPUJMOV-UHFFFAOYSA-N
Compound name
9-methyl-2,9,12-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,14,16-pentaen-11-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

267.13718 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.144456 162.2
[M+Na]+ 290.126398 171.0
[M-H]- 266.129904 165.9
[M+NH4]+ 285.171003 178.9
[M+K]+ 306.100338 168.1
[M+H-H2O]+ 250.134440 153.7
[M+HCOO]- 312.135381 176.5
[M+CH3COO]- 326.151031 172.7
[M+Na-2H]- 288.111846 166.1
[M]+ 267.13663142 158.2
[M]- 267.13772858 158.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.