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 176.9
[M+Na]+ 380.08617 183.9
[M-H]- 356.08967 180.1
[M+NH4]+ 375.13077 191.0
[M+K]+ 396.06011 176.2
[M+H-H2O]+ 340.09421 170.8
[M+HCOO]- 402.09515 181.2
[M+CH3COO]- 416.11080 185.2
[M+Na-2H]- 378.07162 176.2
[M]+ 357.09640 174.1
[M]- 357.09750 174.1
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.