CID 453608

Cyclobutylmethyl(methyl)[?]one; fumaric acid

Structural Information

Molecular Formula
C16H20N2O2
SMILES
CC1CN2C3=C(CN1CC4CCC4)C=CC=C3OC2=O
InChI
InChI=1S/C16H20N2O2/c1-11-8-18-15-13(6-3-7-14(15)20-16(18)19)10-17(11)9-12-4-2-5-12/h3,6-7,11-12H,2,4-5,8-10H2,1H3
InChIKey
IGTNXQATEXGGFF-UHFFFAOYSA-N
Compound name
10-(cyclobutylmethyl)-11-methyl-3-oxa-1,10-diazatricyclo[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

272.15247 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.159746 160.2
[M+Na]+ 295.141688 167.8
[M-H]- 271.145194 167.5
[M+NH4]+ 290.186293 170.3
[M+K]+ 311.115628 169.4
[M+H-H2O]+ 255.149730 149.5
[M+HCOO]- 317.150671 176.5
[M+CH3COO]- 331.166321 171.4
[M+Na-2H]- 293.127136 164.0
[M]+ 272.15192142 168.6
[M]- 272.15301858 168.6
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.