CID 135440019

Nsc680827

Structural Information

Molecular Formula
C4H2BrN5O
SMILES
C12=NNN=C1N=C(NC2=O)Br
InChI
InChI=1S/C4H2BrN5O/c5-4-6-2-1(3(11)7-4)8-10-9-2/h(H2,6,7,8,9,10,11)
InChIKey
VNZFGKZJYJRQGA-UHFFFAOYSA-N
Compound name
5-bromo-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.94427 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.95155 129.3
[M+Na]+ 237.93349 145.4
[M-H]- 213.93699 129.3
[M+NH4]+ 232.97809 147.1
[M+K]+ 253.90743 133.1
[M+H-H2O]+ 197.94153 128.6
[M+HCOO]- 259.94247 146.6
[M+CH3COO]- 273.95812 144.2
[M+Na-2H]- 235.91894 140.2
[M]+ 214.94372 147.6
[M]- 214.94482 147.6
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

No patent data available for this compound.