CID 3072141

Brn 5379302

Structural Information

Molecular Formula
C12H12N2S
SMILES
C1CSC2=N[C@H]3[C@@H](N21)CC4=CC=CC=C34
InChI
InChI=1S/C12H12N2S/c1-2-4-9-8(3-1)7-10-11(9)13-12-14(10)5-6-15-12/h1-4,10-11H,5-7H2/t10-,11+/m0/s1
InChIKey
DSWPJWGCKAFXRK-WDEREUQCSA-N
Compound name
(1R,9S)-13-thia-10,15-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,14-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.07211 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.07939 145.5
[M+Na]+ 239.06133 156.8
[M+NH4]+ 234.10593 156.8
[M+K]+ 255.03527 152.8
[M-H]- 215.06483 148.0
[M+Na-2H]- 237.04678 148.4
[M]+ 216.07156 148.2
[M]- 216.07266 148.2
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.