CID 3021533

5-(4-o-tolylpiperazino)methyl-2-thiouracil

Structural Information

Molecular Formula
C16H20N4OS
SMILES
CC1=CC=CC=C1N2CCN(CC2)CC3=CNC(=S)NC3=O
InChI
InChI=1S/C16H20N4OS/c1-12-4-2-3-5-14(12)20-8-6-19(7-9-20)11-13-10-17-16(22)18-15(13)21/h2-5,10H,6-9,11H2,1H3,(H2,17,18,21,22)
InChIKey
RNSMMMWZHYTELS-UHFFFAOYSA-N
Compound name
5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.13577 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.14305 174.9
[M+Na]+ 339.12499 182.8
[M-H]- 315.12849 176.3
[M+NH4]+ 334.16959 183.0
[M+K]+ 355.09893 173.8
[M+H-H2O]+ 299.13303 164.9
[M+HCOO]- 361.13397 182.9
[M+CH3COO]- 375.14962 182.8
[M+Na-2H]- 337.11044 174.7
[M]+ 316.13522 169.9
[M]- 316.13632 169.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.