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
1
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]+ 268.14446 162.2
[M+Na]+ 290.12640 171.0
[M-H]- 266.12990 165.9
[M+NH4]+ 285.17100 178.9
[M+K]+ 306.10034 168.1
[M+H-H2O]+ 250.13444 153.7
[M+HCOO]- 312.13538 176.5
[M+CH3COO]- 326.15103 172.7
[M+Na-2H]- 288.11185 166.1
[M]+ 267.13663 158.2
[M]- 267.13773 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.