CID 196868

134377-22-3

Structural Information

Molecular Formula
C16H20N2OS
SMILES
CN1CC(O[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CSC
InChI
InChI=1S/C16H20N2OS/c1-18-8-11(9-20-2)19-16-12-4-3-5-13-15(12)10(7-17-13)6-14(16)18/h3-5,7,11,14,16-17H,6,8-9H2,1-2H3/t11?,14-,16-/m1/s1
InChIKey
GYUHVILBXXBZDS-PXFYRTPJSA-N
Compound name
(2R,7R)-6-methyl-4-(methylsulfanylmethyl)-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

288.12964 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.13692 164.0
[M+Na]+ 311.11886 173.2
[M-H]- 287.12236 166.0
[M+NH4]+ 306.16346 181.5
[M+K]+ 327.09280 168.4
[M+H-H2O]+ 271.12690 157.5
[M+HCOO]- 333.12784 172.7
[M+CH3COO]- 347.14349 174.6
[M+Na-2H]- 309.10431 167.0
[M]+ 288.12909 166.5
[M]- 288.13019 166.5
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.