CID 2060505

679417-21-1

Structural Information

Molecular Formula
C21H22N2OS2
SMILES
CCN1C(=O)C2=C(N=C1SC/C=C/C3=CC=CC=C3)SC4=C2CCCC4
InChI
InChI=1S/C21H22N2OS2/c1-2-23-20(24)18-16-12-6-7-13-17(16)26-19(18)22-21(23)25-14-8-11-15-9-4-3-5-10-15/h3-5,8-11H,2,6-7,12-14H2,1H3/b11-8+
InChIKey
ZHLLGHOQRJWLBZ-DHZHZOJOSA-N
Compound name
3-ethyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.11737 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.12465 187.3
[M+Na]+ 405.10659 197.8
[M-H]- 381.11009 192.8
[M+NH4]+ 400.15119 201.8
[M+K]+ 421.08053 189.1
[M+H-H2O]+ 365.11463 180.0
[M+HCOO]- 427.11557 196.5
[M+CH3COO]- 441.13122 197.1
[M+Na-2H]- 403.09204 187.3
[M]+ 382.11682 192.0
[M]- 382.11792 192.0
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.