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]+ 217.079386 147.5
[M+Na]+ 239.061328 158.8
[M-H]- 215.064834 152.5
[M+NH4]+ 234.105933 173.2
[M+K]+ 255.035268 155.5
[M+H-H2O]+ 199.069370 143.0
[M+HCOO]- 261.070311 163.4
[M+CH3COO]- 275.085961 161.2
[M+Na-2H]- 237.046776 147.9
[M]+ 216.07156142 149.9
[M]- 216.07265858 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.