CID 139413170

2222137-86-0

Structural Information

Molecular Formula
C16H16N4O2
SMILES
CC1=NC2=CN=C3C=COC3=C2N1[C@H]4CC[C@@H](OC4)CC#N
InChI
InChI=1S/C16H16N4O2/c1-10-19-14-8-18-13-5-7-21-16(13)15(14)20(10)11-2-3-12(4-6-17)22-9-11/h5,7-8,11-12H,2-4,9H2,1H3/t11-,12+/m0/s1
InChIKey
JVWXVJOIUKQBOJ-NWDGAFQWSA-N
Compound name
2-[(2R,5S)-5-(4-methyl-12-oxa-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl)oxan-2-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

296.12732 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.13460 162.8
[M+Na]+ 319.11654 175.8
[M-H]- 295.12004 166.4
[M+NH4]+ 314.16114 175.2
[M+K]+ 335.09048 169.7
[M+H-H2O]+ 279.12458 147.1
[M+HCOO]- 341.12552 176.9
[M+CH3COO]- 355.14117 173.1
[M+Na-2H]- 317.10199 165.8
[M]+ 296.12677 161.3
[M]- 296.12787 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