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

12
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

literature stripe

Patent stripe

patents stripe