CID 3060861

Nu-2356

Structural Information

Molecular Formula
C8H13N2OS
SMILES
C1CC2C3C(C[S+]2C1)NC(=O)N3
InChI
InChI=1S/C8H12N2OS/c11-8-9-5-4-12-3-1-2-6(12)7(5)10-8/h5-7H,1-4H2,(H-,9,10,11)/p+1
InChIKey
BTOALFAGAALOQX-UHFFFAOYSA-O
Compound name
8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

185.07486 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.082136 141.3
[M+Na]+ 208.064078 149.5
[M-H]- 184.067584 142.2
[M+NH4]+ 203.108683 165.0
[M+K]+ 224.038018 141.3
[M+H-H2O]+ 168.072120 140.1
[M+HCOO]- 230.073061 152.5
[M+CH3COO]- 244.088711 167.1
[M+Na-2H]- 206.049526 141.7
[M]+ 185.07431142 135.9
[M]- 185.07540858 135.9
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.