CID 135428329

5-bromo-3-nitro-1h-1,2,4-triazole

Structural Information

Molecular Formula
C2HBrN4O2
SMILES
C1(=NC(=NN1)Br)[N+](=O)[O-]
InChI
InChI=1S/C2HBrN4O2/c3-1-4-2(6-5-1)7(8)9/h(H,4,5,6)
InChIKey
XXAMCWVPBITOGA-UHFFFAOYSA-N
Compound name
3-bromo-5-nitro-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

361
Patents

191.92828 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.93556 125.7
[M+Na]+ 214.91750 138.4
[M-H]- 190.92100 128.0
[M+NH4]+ 209.96210 145.4
[M+K]+ 230.89144 124.6
[M+H-H2O]+ 174.92554 128.9
[M+HCOO]- 236.92648 146.9
[M+CH3COO]- 250.94213 169.7
[M+Na-2H]- 212.90295 136.6
[M]+ 191.92773 141.8
[M]- 191.92883 141.8
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