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]+ 268.14446 161.8
[M+Na]+ 290.12640 171.2
[M-H]- 266.12990 164.9
[M+NH4]+ 285.17100 176.2
[M+K]+ 306.10034 169.8
[M+H-H2O]+ 250.13444 153.0
[M+HCOO]- 312.13538 178.3
[M+CH3COO]- 326.15103 172.7
[M+Na-2H]- 288.11185 168.2
[M]+ 267.13663 161.0
[M]- 267.13773 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