CID 58151

101018-80-8

Structural Information

Molecular Formula
C20H25N3OS
SMILES
CCCCN1C(=NC2=C1C3=CC=CC=C3SC2=O)CN4CCCCC4
InChI
InChI=1S/C20H25N3OS/c1-2-3-13-23-17(14-22-11-7-4-8-12-22)21-18-19(23)15-9-5-6-10-16(15)25-20(18)24/h5-6,9-10H,2-4,7-8,11-14H2,1H3
InChIKey
APKDNAHEMGOTMQ-UHFFFAOYSA-N
Compound name
1-butyl-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

355.17184 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.17912 184.7
[M+Na]+ 378.16106 193.8
[M-H]- 354.16456 188.9
[M+NH4]+ 373.20566 198.4
[M+K]+ 394.13500 186.6
[M+H-H2O]+ 338.16910 175.4
[M+HCOO]- 400.17004 196.2
[M+CH3COO]- 414.18569 194.2
[M+Na-2H]- 376.14651 185.0
[M]+ 355.17129 187.6
[M]- 355.17239 187.6
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.