CID 135448455

55023-35-3

Structural Information

Molecular Formula
C11H9N3OS
SMILES
CC1=CC(=NC2=C1C3=C(S2)C(=O)NC=N3)C
InChI
InChI=1S/C11H9N3OS/c1-5-3-6(2)14-11-7(5)8-9(16-11)10(15)13-4-12-8/h3-4H,1-2H3,(H,12,13,15)
InChIKey
YDGPIBYHPQKXIU-UHFFFAOYSA-N
Compound name
11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

20
Patents

231.04663 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.05391 148.6
[M+Na]+ 254.03585 164.5
[M+NH4]+ 249.08045 157.5
[M+K]+ 270.00979 156.9
[M-H]- 230.03935 150.3
[M+Na-2H]- 252.02130 154.3
[M]+ 231.04608 151.9
[M]- 231.04718 151.9
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