CID 13519865

99451-55-5

Structural Information

Molecular Formula
C6H5BrN4S
SMILES
CSC1=NC=C(C2=NN=CN21)Br
InChI
InChI=1S/C6H5BrN4S/c1-12-6-8-2-4(7)5-10-9-3-11(5)6/h2-3H,1H3
InChIKey
PYXSQRIHTWWWIN-UHFFFAOYSA-N
Compound name
8-bromo-5-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

243.94183 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.94911 129.4
[M+Na]+ 266.93105 146.8
[M-H]- 242.93455 133.5
[M+NH4]+ 261.97565 150.0
[M+K]+ 282.90499 135.3
[M+H-H2O]+ 226.93909 129.7
[M+HCOO]- 288.94003 145.5
[M+CH3COO]- 302.95568 145.9
[M+Na-2H]- 264.91650 137.9
[M]+ 243.94128 153.1
[M]- 243.94238 153.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe