CID 6323266

Tipiracil

Structural Information

Molecular Formula
C9H11ClN4O2
SMILES
C1CC(=N)N(C1)CC2=C(C(=O)NC(=O)N2)Cl
InChI
InChI=1S/C9H11ClN4O2/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11/h11H,1-4H2,(H2,12,13,15,16)
InChIKey
QQHMKNYGKVVGCZ-UHFFFAOYSA-N
Compound name
5-chloro-6-[(2-iminopyrrolidin-1-yl)methyl]-1H-pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

181
References

5866
Patents

242.05705 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.06433 151.7
[M+Na]+ 265.04627 161.6
[M-H]- 241.04977 152.3
[M+NH4]+ 260.09087 166.3
[M+K]+ 281.02021 154.8
[M+H-H2O]+ 225.05431 144.1
[M+HCOO]- 287.05525 165.8
[M+CH3COO]- 301.07090 186.2
[M+Na-2H]- 263.03172 153.6
[M]+ 242.05650 148.1
[M]- 242.05760 148.1
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