CID 460836

Schembl4900393

Structural Information

Molecular Formula
C13H14N6OS
SMILES
C1COCCN1CNC2=NN=NC3=C2SC4=C3C=CC=N4
InChI
InChI=1S/C13H14N6OS/c1-2-9-10-11(21-13(9)14-3-1)12(17-18-16-10)15-8-19-4-6-20-7-5-19/h1-3H,4-8H2,(H,15,16,17)
InChIKey
NLKDWGICHRBPFB-UHFFFAOYSA-N
Compound name
N-(morpholin-4-ylmethyl)-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

302.09497 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.10225 162.4
[M+Na]+ 325.08419 172.5
[M-H]- 301.08769 165.1
[M+NH4]+ 320.12879 173.5
[M+K]+ 341.05813 167.7
[M+H-H2O]+ 285.09223 152.8
[M+HCOO]- 347.09317 174.0
[M+CH3COO]- 361.10882 172.6
[M+Na-2H]- 323.06964 168.9
[M]+ 302.09442 163.9
[M]- 302.09552 163.9
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