CID 139000

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

Structural Information

Molecular Formula
C2H2BrN3
SMILES
C1=NNC(=N1)Br
InChI
InChI=1S/C2H2BrN3/c3-2-4-1-5-6-2/h1H,(H,4,5,6)
InChIKey
HHIZISRHAQPAMY-UHFFFAOYSA-N
Compound name
5-bromo-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

492
Patents

146.9432 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.95048 117.0
[M+Na]+ 169.93242 130.4
[M-H]- 145.93592 118.7
[M+NH4]+ 164.97702 139.1
[M+K]+ 185.90636 120.5
[M+H-H2O]+ 129.94046 116.6
[M+HCOO]- 191.94140 137.1
[M+CH3COO]- 205.95705 167.7
[M+Na-2H]- 167.91787 127.2
[M]+ 146.94265 133.6
[M]- 146.94375 133.6
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