CID 3000327

Chembl16793

Structural Information

Molecular Formula
C17H22N2O3S2
SMILES
CCC1=C(N(C(=S)NC1=O)COCCO)SC2=CC(=CC(=C2)C)C
InChI
InChI=1S/C17H22N2O3S2/c1-4-14-15(21)18-17(23)19(10-22-6-5-20)16(14)24-13-8-11(2)7-12(3)9-13/h7-9,20H,4-6,10H2,1-3H3,(H,18,21,23)
InChIKey
VANBLRXIQQOIJQ-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-(2-hydroxyethoxymethyl)-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

5
Patents

366.10718 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.11446 180.1
[M+Na]+ 389.09640 189.7
[M-H]- 365.09990 181.8
[M+NH4]+ 384.14100 190.2
[M+K]+ 405.07034 180.9
[M+H-H2O]+ 349.10444 172.4
[M+HCOO]- 411.10538 188.0
[M+CH3COO]- 425.12103 211.2
[M+Na-2H]- 387.08185 177.3
[M]+ 366.10663 185.4
[M]- 366.10773 185.4
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

patents stripe