CID 43144431

3-tert-butyl-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine

Structural Information

Molecular Formula
C9H11ClN4
SMILES
CC(C)(C)C1=NN=C2N1C=NC(=C2)Cl
InChI
InChI=1S/C9H11ClN4/c1-9(2,3)8-13-12-7-4-6(10)11-5-14(7)8/h4-5H,1-3H3
InChIKey
VROUGZXQSCJFOS-UHFFFAOYSA-N
Compound name
3-tert-butyl-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.06723 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.07451 146.2
[M+Na]+ 233.05645 159.1
[M-H]- 209.05995 146.2
[M+NH4]+ 228.10105 164.0
[M+K]+ 249.03039 154.5
[M+H-H2O]+ 193.06449 138.4
[M+HCOO]- 255.06543 160.9
[M+CH3COO]- 269.08108 159.3
[M+Na-2H]- 231.04190 154.1
[M]+ 210.06668 150.9
[M]- 210.06778 150.9
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.