CID 131127085

7-chloro-3-(chloromethyl)-[1,2,4]triazolo[4,3-c]pyrimidine

Structural Information

Molecular Formula
C6H4Cl2N4
SMILES
C1=C(N=CN2C1=NN=C2CCl)Cl
InChI
InChI=1S/C6H4Cl2N4/c7-2-6-11-10-5-1-4(8)9-3-12(5)6/h1,3H,2H2
InChIKey
UXGMMBHBGGYYFY-UHFFFAOYSA-N
Compound name
7-chloro-3-(chloromethyl)-[1,2,4]triazolo[4,3-c]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

201.98131 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.98859 134.9
[M+Na]+ 224.97053 151.3
[M+NH4]+ 220.01513 143.5
[M+K]+ 240.94447 145.3
[M-H]- 200.97403 135.3
[M+Na-2H]- 222.95598 142.6
[M]+ 201.98076 137.9
[M]- 201.98186 137.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

Patent stripe

No patent data available for this compound.