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]+ 273.15975 160.2
[M+Na]+ 295.14169 167.8
[M-H]- 271.14519 167.5
[M+NH4]+ 290.18629 170.3
[M+K]+ 311.11563 169.4
[M+H-H2O]+ 255.14973 149.5
[M+HCOO]- 317.15067 176.5
[M+CH3COO]- 331.16632 171.4
[M+Na-2H]- 293.12714 164.0
[M]+ 272.15192 168.6
[M]- 272.15302 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.