CID 474633

Schembl8421674

Structural Information

Molecular Formula
C16H17N3O
SMILES
CCC1(C2=C(C=CC=N2)C(=O)N(C3=C1N=CC=C3)C)C
InChI
InChI=1S/C16H17N3O/c1-4-16(2)13-11(7-5-9-17-13)15(20)19(3)12-8-6-10-18-14(12)16/h5-10H,4H2,1-3H3
InChIKey
FQMFSXSGNQKYQO-UHFFFAOYSA-N
Compound name
2-ethyl-2,9-dimethyl-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 161.9
[M+Na]+ 290.126398 172.3
[M-H]- 266.129904 165.3
[M+NH4]+ 285.171003 178.2
[M+K]+ 306.100338 170.7
[M+H-H2O]+ 250.134440 152.9
[M+HCOO]- 312.135381 178.4
[M+CH3COO]- 326.151031 173.2
[M+Na-2H]- 288.111846 169.2
[M]+ 267.13663142 161.3
[M]- 267.13772858 161.3
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