CID 16768271

5-tert-butyl-7-chloro-[1,2,4]triazolo[1,5-a]pyrimidine

Structural Information

Molecular Formula
C9H11ClN4
SMILES
CC(C)(C)C1=NC2=NC=NN2C(=C1)Cl
InChI
InChI=1S/C9H11ClN4/c1-9(2,3)6-4-7(10)14-8(13-6)11-5-12-14/h4-5H,1-3H3
InChIKey
SMOUGYDUFWHMAY-UHFFFAOYSA-N
Compound name
5-tert-butyl-7-chloro-[1,2,4]triazolo[1,5-a]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

210.06723 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.074506 146.2
[M+Na]+ 233.056448 159.1
[M-H]- 209.059954 146.2
[M+NH4]+ 228.101053 164.0
[M+K]+ 249.030388 154.5
[M+H-H2O]+ 193.064490 138.4
[M+HCOO]- 255.065431 160.9
[M+CH3COO]- 269.081081 159.3
[M+Na-2H]- 231.041896 154.1
[M]+ 210.06668142 150.9
[M]- 210.06777858 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

patents stripe