CID 118440758

Schembl17168968

Structural Information

Molecular Formula
C11H11ClN4O2
SMILES
C[C@@H](C1CC1)N2C3=NC(=NC=C3NC(=O)C2=O)Cl
InChI
InChI=1S/C11H11ClN4O2/c1-5(6-2-3-6)16-8-7(4-13-11(12)15-8)14-9(17)10(16)18/h4-6H,2-3H2,1H3,(H,14,17)/t5-/m0/s1
InChIKey
YPPQBCIKOOOHKL-YFKPBYRVSA-N
Compound name
2-chloro-8-[(1S)-1-cyclopropylethyl]-5H-pteridine-6,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

266.05707 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.06435 167.5
[M+Na]+ 289.04629 180.9
[M-H]- 265.04979 169.4
[M+NH4]+ 284.09089 175.5
[M+K]+ 305.02023 172.8
[M+H-H2O]+ 249.05433 158.7
[M+HCOO]- 311.05527 179.9
[M+CH3COO]- 325.07092 177.7
[M+Na-2H]- 287.03174 171.6
[M]+ 266.05652 171.7
[M]- 266.05762 171.7
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

patents stripe