CID 129875427

3-bromo-1,2,4,5-tetrazine

Structural Information

Molecular Formula
C2HBrN4
SMILES
C1=NN=C(N=N1)Br
InChI
InChI=1S/C2HBrN4/c3-2-6-4-1-5-7-2/h1H
InChIKey
UEJIYDWOWWMWST-UHFFFAOYSA-N
Compound name
3-bromo-1,2,4,5-tetrazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

159.93846 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.94574 115.6
[M+Na]+ 182.92768 129.4
[M-H]- 158.93118 117.3
[M+NH4]+ 177.97228 134.9
[M+K]+ 198.90162 119.7
[M+H-H2O]+ 142.93572 114.7
[M+HCOO]- 204.93666 135.1
[M+CH3COO]- 218.95231 131.5
[M+Na-2H]- 180.91313 129.1
[M]+ 159.93791 133.9
[M]- 159.93901 133.9
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