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

27
Patents

296.12732 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.134596 162.8
[M+Na]+ 319.116538 175.8
[M-H]- 295.120044 166.4
[M+NH4]+ 314.161143 175.2
[M+K]+ 335.090478 169.7
[M+H-H2O]+ 279.124580 147.1
[M+HCOO]- 341.125521 176.9
[M+CH3COO]- 355.141171 173.1
[M+Na-2H]- 317.101986 165.8
[M]+ 296.12677142 161.3
[M]- 296.12786858 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