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]+ 268.14446 161.9
[M+Na]+ 290.12640 172.3
[M-H]- 266.12990 165.3
[M+NH4]+ 285.17100 178.2
[M+K]+ 306.10034 170.7
[M+H-H2O]+ 250.13444 152.9
[M+HCOO]- 312.13538 178.4
[M+CH3COO]- 326.15103 173.2
[M+Na-2H]- 288.11185 169.2
[M]+ 267.13663 161.3
[M]- 267.13773 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