CID 159491

Ds-4574

Structural Information

Molecular Formula
C13H16N6OS
SMILES
C1CCC(CC1)CCC2=NN3C(=O)C4=NNN=C4N=C3S2
InChI
InChI=1S/C13H16N6OS/c20-12-10-11(16-18-15-10)14-13-19(12)17-9(21-13)7-6-8-4-2-1-3-5-8/h8H,1-7H2,(H,15,16,18)
InChIKey
ASIFEXZWAKYMRM-UHFFFAOYSA-N
Compound name
11-(2-cyclohexylethyl)-10-thia-1,4,5,6,8,12-hexazatricyclo[7.3.0.03,7]dodeca-3,6,8,11-tetraen-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

189
Patents

304.11063 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.11791 167.2
[M+Na]+ 327.09985 179.6
[M-H]- 303.10335 168.2
[M+NH4]+ 322.14445 180.2
[M+K]+ 343.07379 173.1
[M+H-H2O]+ 287.10789 158.7
[M+HCOO]- 349.10883 178.3
[M+CH3COO]- 363.12448 177.5
[M+Na-2H]- 325.08530 168.5
[M]+ 304.11008 169.8
[M]- 304.11118 169.8
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