CID 3000402

136160-37-7

Structural Information

Molecular Formula
C16H18N2O2S2
SMILES
CCOCN1C(=C(C(=O)NC1=S)C2CC2)SC3=CC=CC=C3
InChI
InChI=1S/C16H18N2O2S2/c1-2-20-10-18-15(22-12-6-4-3-5-7-12)13(11-8-9-11)14(19)17-16(18)21/h3-7,11H,2,8-10H2,1H3,(H,17,19,21)
InChIKey
USUVLNAUWPBOKC-UHFFFAOYSA-N
Compound name
5-cyclopropyl-1-(ethoxymethyl)-6-phenylsulfanyl-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

334.08096 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.08824 168.9
[M+Na]+ 357.07018 179.6
[M-H]- 333.07368 174.9
[M+NH4]+ 352.11478 176.0
[M+K]+ 373.04412 170.8
[M+H-H2O]+ 317.07822 160.7
[M+HCOO]- 379.07916 179.9
[M+CH3COO]- 393.09481 178.7
[M+Na-2H]- 355.05563 168.6
[M]+ 334.08041 174.2
[M]- 334.08151 174.2
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.