CID 99978874

857225-57-1

Structural Information

Molecular Formula
C6H5ClN4O
SMILES
C1C(=O)NC2=C(N1)N=CN=C2Cl
InChI
InChI=1S/C6H5ClN4O/c7-5-4-6(10-2-9-5)8-1-3(12)11-4/h2H,1H2,(H,11,12)(H,8,9,10)
InChIKey
OVLVTUVCSHLNGY-UHFFFAOYSA-N
Compound name
4-chloro-7,8-dihydro-5H-pteridin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

184.01518 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.02246 135.9
[M+Na]+ 207.00440 146.0
[M-H]- 183.00790 132.1
[M+NH4]+ 202.04900 150.8
[M+K]+ 222.97834 140.2
[M+H-H2O]+ 167.01244 128.3
[M+HCOO]- 229.01338 145.7
[M+CH3COO]- 243.02903 146.8
[M+Na-2H]- 204.98985 143.9
[M]+ 184.01463 132.2
[M]- 184.01573 132.2
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.