CID 3077835

Brn 4333425

Structural Information

Molecular Formula
C18H19N3OS2
SMILES
CC(=O)NN1C(C2=C(NC1=S)SC3=C2CCCC3)C4=CC=CC=C4
InChI
InChI=1S/C18H19N3OS2/c1-11(22)20-21-16(12-7-3-2-4-8-12)15-13-9-5-6-10-14(13)24-17(15)19-18(21)23/h2-4,7-8,16H,5-6,9-10H2,1H3,(H,19,23)(H,20,22)
InChIKey
NHZJHIQPMHYCSY-UHFFFAOYSA-N
Compound name
N-(4-phenyl-2-sulfanylidene-1,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

357.09695 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.10423 176.0
[M+Na]+ 380.08617 186.6
[M+NH4]+ 375.13077 184.8
[M+K]+ 396.06011 177.6
[M-H]- 356.08967 179.9
[M+Na-2H]- 378.07162 179.9
[M]+ 357.09640 179.4
[M]- 357.09750 179.4
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

No patent data available for this compound.