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

5
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 132.5
[M+Na]+ 207.00440 146.0
[M-H]- 183.00790 131.2
[M+NH4]+ 202.04900 150.3
[M+K]+ 222.97834 140.7
[M+H-H2O]+ 167.01244 124.9
[M+HCOO]- 229.01338 148.8
[M+CH3COO]- 243.02903 146.0
[M+Na-2H]- 204.98985 141.0
[M]+ 184.01463 135.6
[M]- 184.01573 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