CID 126970390

4-chloro-5,5-difluoro-5h,6h,7h-pyrrolo[2,3-d]pyrimidin-6-one

Structural Information

Molecular Formula
C6H2ClF2N3O
SMILES
C1=NC2=C(C(=N1)Cl)C(C(=O)N2)(F)F
InChI
InChI=1S/C6H2ClF2N3O/c7-3-2-4(11-1-10-3)12-5(13)6(2,8)9/h1H,(H,10,11,12,13)
InChIKey
KCJLBTWGPXTUTE-UHFFFAOYSA-N
Compound name
4-chloro-5,5-difluoro-7H-pyrrolo[2,3-d]pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.98544 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.99272 132.8
[M+Na]+ 227.97466 146.3
[M-H]- 203.97816 130.4
[M+NH4]+ 223.01926 153.2
[M+K]+ 243.94860 140.9
[M+H-H2O]+ 187.98270 125.2
[M+HCOO]- 249.98364 145.9
[M+CH3COO]- 263.99929 145.9
[M+Na-2H]- 225.96011 139.0
[M]+ 204.98489 131.3
[M]- 204.98599 131.3
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.