CID 218061

40106-31-8

Structural Information

Molecular Formula
C11H12N2OS
SMILES
C1CCC2=C(CC1)SC3=C2C(=O)NC=N3
InChI
InChI=1S/C11H12N2OS/c14-10-9-7-4-2-1-3-5-8(7)15-11(9)13-6-12-10/h6H,1-5H2,(H,12,13,14)
InChIKey
SMKVVKXYWCYSDN-UHFFFAOYSA-N
Compound name
8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

8
Patents

220.06703 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.07431 145.6
[M+Na]+ 243.05625 154.6
[M-H]- 219.05975 149.0
[M+NH4]+ 238.10085 164.4
[M+K]+ 259.03019 153.2
[M+H-H2O]+ 203.06429 140.0
[M+HCOO]- 265.06523 159.7
[M+CH3COO]- 279.08088 157.6
[M+Na-2H]- 241.04170 149.7
[M]+ 220.06648 143.4
[M]- 220.06758 143.4
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.