CID 3021529

5-(p-chloroanilino)methyl-2-thiouracil

Structural Information

Molecular Formula
C11H10ClN3OS
SMILES
C1=CC(=CC=C1NCC2=CNC(=S)NC2=O)Cl
InChI
InChI=1S/C11H10ClN3OS/c12-8-1-3-9(4-2-8)13-5-7-6-14-11(17)15-10(7)16/h1-4,6,13H,5H2,(H2,14,15,16,17)
InChIKey
QJPARARGMQTFBZ-UHFFFAOYSA-N
Compound name
5-[(4-chloroanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.02332 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.03060 153.7
[M+Na]+ 290.01254 164.1
[M-H]- 266.01604 155.8
[M+NH4]+ 285.05714 167.6
[M+K]+ 305.98648 155.3
[M+H-H2O]+ 250.02058 147.0
[M+HCOO]- 312.02152 165.2
[M+CH3COO]- 326.03717 164.8
[M+Na-2H]- 287.99799 157.3
[M]+ 267.02277 153.6
[M]- 267.02387 153.6
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.