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 147.5
[M+Na]+ 239.06133 158.8
[M-H]- 215.06483 152.5
[M+NH4]+ 234.10593 173.2
[M+K]+ 255.03527 155.5
[M+H-H2O]+ 199.06937 143.0
[M+HCOO]- 261.07031 163.4
[M+CH3COO]- 275.08596 161.2
[M+Na-2H]- 237.04678 147.9
[M]+ 216.07156 149.9
[M]- 216.07266 149.9
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.