CID 452815

131514-86-8

Structural Information

Molecular Formula
C16H17N3O2
SMILES
CC1CN2C3=C(CN1CC4=CC=CO4)C=CC=C3NC2=O
InChI
InChI=1S/C16H17N3O2/c1-11-8-19-15-12(4-2-6-14(15)17-16(19)20)9-18(11)10-13-5-3-7-21-13/h2-7,11H,8-10H2,1H3,(H,17,20)
InChIKey
RQVOKTDBDMNGCN-UHFFFAOYSA-N
Compound name
10-(furan-2-ylmethyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

283.13208 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.13936 165.1
[M+Na]+ 306.12130 175.2
[M-H]- 282.12480 171.2
[M+NH4]+ 301.16590 180.5
[M+K]+ 322.09524 173.3
[M+H-H2O]+ 266.12934 157.2
[M+HCOO]- 328.13028 182.5
[M+CH3COO]- 342.14593 176.7
[M+Na-2H]- 304.10675 168.0
[M]+ 283.13153 165.6
[M]- 283.13263 165.6
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.