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

0
Patents

185.07486 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.08214 141.3
[M+Na]+ 208.06408 149.5
[M-H]- 184.06758 142.2
[M+NH4]+ 203.10868 165.0
[M+K]+ 224.03802 141.3
[M+H-H2O]+ 168.07212 140.1
[M+HCOO]- 230.07306 152.5
[M+CH3COO]- 244.08871 167.1
[M+Na-2H]- 206.04953 141.7
[M]+ 185.07431 135.9
[M]- 185.07541 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.