CID 135905388

1245811-22-6

Structural Information

Molecular Formula
C6H4ClN3O
SMILES
C1=CNC2=C1C(=O)NC(=N2)Cl
InChI
InChI=1S/C6H4ClN3O/c7-6-9-4-3(1-2-8-4)5(11)10-6/h1-2H,(H2,8,9,10,11)
InChIKey
DQKDBKDYZLIMRK-UHFFFAOYSA-N
Compound name
2-chloro-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

169.00429 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.011566 128.3
[M+Na]+ 191.993508 141.5
[M-H]- 167.997014 127.2
[M+NH4]+ 187.038113 147.5
[M+K]+ 207.967448 135.5
[M+H-H2O]+ 152.001550 122.1
[M+HCOO]- 214.002491 144.7
[M+CH3COO]- 228.018141 142.0
[M+Na-2H]- 189.978956 136.6
[M]+ 169.00374142 129.3
[M]- 169.00483858 129.3
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

patents stripe