CID 2814607

299919-85-0

Structural Information

Molecular Formula
C17H16N2OS2
SMILES
CC1CCC2=C(C1)SC3=C2C(=O)N(C(=S)N3)C4=CC=CC=C4
InChI
InChI=1S/C17H16N2OS2/c1-10-7-8-12-13(9-10)22-15-14(12)16(20)19(17(21)18-15)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,18,21)
InChIKey
IVSIHDBMSUYSAH-UHFFFAOYSA-N
Compound name
7-methyl-3-phenyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

328.0704 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.07768 170.6
[M+Na]+ 351.05962 183.2
[M-H]- 327.06312 175.9
[M+NH4]+ 346.10422 186.9
[M+K]+ 367.03356 174.5
[M+H-H2O]+ 311.06766 164.8
[M+HCOO]- 373.06860 179.5
[M+CH3COO]- 387.08425 181.8
[M+Na-2H]- 349.04507 171.6
[M]+ 328.06985 173.0
[M]- 328.07095 173.0
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.