CID 58150

101018-79-5

Structural Information

Molecular Formula
C17H19N3OS
SMILES
CN1C(=NC2=C1C3=CC=CC=C3SC2=O)CN4CCCCC4
InChI
InChI=1S/C17H19N3OS/c1-19-14(11-20-9-5-2-6-10-20)18-15-16(19)12-7-3-4-8-13(12)22-17(15)21/h3-4,7-8H,2,5-6,9-11H2,1H3
InChIKey
XLHLSNWHPWPAOF-UHFFFAOYSA-N
Compound name
1-methyl-2-(piperidin-1-ylmethyl)thiochromeno[3,4-d]imidazol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.12488 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.13216 171.8
[M+Na]+ 336.11410 182.4
[M-H]- 312.11760 176.6
[M+NH4]+ 331.15870 187.3
[M+K]+ 352.08804 175.8
[M+H-H2O]+ 296.12214 163.2
[M+HCOO]- 358.12308 184.3
[M+CH3COO]- 372.13873 182.6
[M+Na-2H]- 334.09955 173.6
[M]+ 313.12433 173.8
[M]- 313.12543 173.8
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.