CID 866881

5-(chloromethyl)-4h,7h-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

Structural Information

Molecular Formula
C6H5ClN4O
SMILES
C1=C(N=C2N=CNN2C1=O)CCl
InChI
InChI=1S/C6H5ClN4O/c7-2-4-1-5(12)11-6(10-4)8-3-9-11/h1,3H,2H2,(H,8,9,10)
InChIKey
REKKULOPBIULTE-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

184.01518 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.022456 132.5
[M+Na]+ 207.004398 146.0
[M-H]- 183.007904 131.2
[M+NH4]+ 202.049003 150.3
[M+K]+ 222.978338 140.7
[M+H-H2O]+ 167.012440 124.9
[M+HCOO]- 229.013381 148.8
[M+CH3COO]- 243.029031 146.0
[M+Na-2H]- 204.989846 141.0
[M]+ 184.01463142 135.6
[M]- 184.01572858 135.6
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